(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol

C42H72O7Si2 — CID 134870631

IUPAC(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H72O7Si2/c1-30-22-24-45-34(26-30)20-21-37(48-50(10,11)41(4,5)6)36(44)29-38-40(47-38)39(49-51(12,13)42(7,8)9)28-32(3)25-31(2)27-35-19-16-18-33(46-35)17-14-15-23-43/h16,18,20-22,31,33-40,43-44H,3,17,19,23-29H2,1-2,4-13H3/b21-20+/t31-,33+,34+,35-,36-,37-,38-,39-,40+/m0/s1
InChIKeyLPEHMBNVAVIDDQ-KFODMQLASA-N
MW745.20 g/mol
LogP9.04
Rot. Bonds17

About (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol

(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol (PubChem CID 134870631) has the molecular formula C42H72O7Si2 and a molecular weight of 745.20 g/mol. Its IUPAC name is (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol
PubChem CID134870631
Molecular FormulaC42H72O7Si2
Molecular Weight745.20 g/mol
Exact Mass744.48
IUPAC Name(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H72O7Si2/c1-30-22-24-45-34(26-30)20-21-37(48-50(10,11)41(4,5)6)36(44)29-38-40(47-38)39(49-51(12,13)42(7,8)9)28-32(3)25-31(2)27-35-19-16-18-33(46-35)17-14-15-23-43/h16,18,20-22,31,33-40,43-44H,3,17,19,23-29H2,1-2,4-13H3/b21-20+/t31-,33+,34+,35-,36-,37-,38-,39-,40+/m0/s1
InChIKeyLPEHMBNVAVIDDQ-KFODMQLASA-N
XLogP9.04
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.20
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369845
4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11204988
(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
CID 101185242
[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 135012529
(1R,3S,7S,8S,10R,12S,15Z,18R)-7-hydroxy-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10146474
[(2S,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 10884763
[(2R,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 15457492
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-3-methyl-12-[(E,1S)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1-tri(propan-2-yl)silyloxyprop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59026909
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59026996
(1E,3S,4R,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59027005
(1R,3S,7S,8S,10R,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 59027039

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol?
The IUPAC name of (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol (CID 134870631) is (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol.
What is the SMILES notation for (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol?
The canonical SMILES for (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol?
The InChIKey is LPEHMBNVAVIDDQ-KFODMQLASA-N. The full InChI is InChI=1S/C42H72O7Si2/c1-30-22-24-45-34(26-30)20-21-37(48-50(10,11)41(4,5)6)36(44)29-38-40(47-38)39(49-51(12,13)42(7,8)9)28-32(3)25-31(2)27-35-19-16-18-33(46-35)17-14-15-23-43/h16,18,20-22,31,33-40,43-44H,3,17,19,23-29H2,1-2,4-13H3/b21-20+/t31-,33+,34+,35-,36-,37-,38-,39-,40+/m0/s1.
What are the key properties of (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol?
(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol has a molecular weight of 745.20 g/mol, XLogP of 9.04, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol is sourced from PubChem (CID 134870631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).