4-[(2R,6R)-2-[(2S,10S,11S)-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

C37H58O7Si — CID 91460044

IUPAC4-[(2R,6R)-2-[(2S,10S,11S)-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
SMILESC=C(CC(C=CC[C@H](O)[C@H](C=C[C@@H]1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1
InChIInChI=1S/C37H58O7Si/c1-27-21-22-42-31(24-27)19-20-35(41-7)34(38)17-11-16-33(44-45(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(43-32)14-12-18-36(39)40/h10-11,13,16,19-21,28,30-35,38H,3,14-15,17,22-26H2,1-2,4-9H3,(H,39,40)/t28-,30-,31+,32-,33?,34-,35-/m0/s1
InChIKeyQNDCUJILMNEJBI-ORQONWJJSA-N
MW642.95 g/mol
LogP7.54
Rot. Bonds16

About 4-[(2R,6R)-2-[(2S,10S,11S)-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

4-[(2R,6R)-2-[(2S,10S,11S)-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 (PubChem CID 91460044) has the molecular formula C37H58O7Si and a molecular weight of 642.95 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,10S,11S)-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.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,10S,11S)-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
PubChem CID91460044
Molecular FormulaC37H58O7Si
Molecular Weight642.95 g/mol
Exact Mass642.40
IUPAC Name4-[(2R,6R)-2-[(2S,10S,11S)-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
SMILESC=C(CC(C=CC[C@H](O)[C@H](C=C[C@@H]1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1
InChIInChI=1S/C37H58O7Si/c1-27-21-22-42-31(24-27)19-20-35(41-7)34(38)17-11-16-33(44-45(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(43-32)14-12-18-36(39)40/h10-11,13,16,19-21,28,30-35,38H,3,14-15,17,22-26H2,1-2,4-9H3,(H,39,40)/t28-,30-,31+,32-,33?,34-,35-/m0/s1
InChIKeyQNDCUJILMNEJBI-ORQONWJJSA-N
XLogP7.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.95
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R,6R)-2-[(2S,10S,11S)-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 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
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-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 11249931
4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11274174
methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-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-ynoate
CID 134870364
(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
(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
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 10918058
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(1R,7S,9E,17R,18S)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-18-methoxy-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 12185930
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700128
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026901

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,10S,11S)-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?
The IUPAC name of 4-[(2R,6R)-2-[(2S,10S,11S)-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 91460044) is 4-[(2R,6R)-2-[(2S,10S,11S)-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.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,10S,11S)-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?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,10S,11S)-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 is C=C(CC(C=CC[C@H](O)[C@H](C=C[C@@H]1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,10S,11S)-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?
The InChIKey is QNDCUJILMNEJBI-ORQONWJJSA-N. The full InChI is InChI=1S/C37H58O7Si/c1-27-21-22-42-31(24-27)19-20-35(41-7)34(38)17-11-16-33(44-45(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(43-32)14-12-18-36(39)40/h10-11,13,16,19-21,28,30-35,38H,3,14-15,17,22-26H2,1-2,4-9H3,(H,39,40)/t28-,30-,31+,32-,33?,34-,35-/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,10S,11S)-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?
4-[(2R,6R)-2-[(2S,10S,11S)-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 has a molecular weight of 642.95 g/mol, XLogP of 7.54, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,10S,11S)-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 is sourced from PubChem (CID 91460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).