(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

C31H48O7Si — CID 139616255

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](OC2CCCCO2)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCO)=C/COC1CCCCO1
InChIInChI=1S/C31H48O7Si/c1-24(17-22-36-27-13-7-11-20-34-27)15-16-25-23-26(37-28-14-8-12-21-35-28)29(31(25,33)18-9-10-19-32)38-39(5,6)30(2,3)4/h17,23,26-29,32-33H,7-8,11-14,18-22H2,1-6H3/b24-17-/t26-,27?,28?,29+,31?/m1/s1
InChIKeyLKRUKQXSPMROPY-LHTVVVTFSA-N
MW560.80 g/mol
LogP4.84
Rot. Bonds8

About (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (PubChem CID 139616255) has the molecular formula C31H48O7Si and a molecular weight of 560.80 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
PubChem CID139616255
Molecular FormulaC31H48O7Si
Molecular Weight560.80 g/mol
Exact Mass560.32
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](OC2CCCCO2)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCO)=C/COC1CCCCO1
InChIInChI=1S/C31H48O7Si/c1-24(17-22-36-27-13-7-11-20-34-27)15-16-25-23-26(37-28-14-8-12-21-35-28)29(31(25,33)18-9-10-19-32)38-39(5,6)30(2,3)4/h17,23,26-29,32-33H,7-8,11-14,18-22H2,1-6H3/b24-17-/t26-,27?,28?,29+,31?/m1/s1
InChIKeyLKRUKQXSPMROPY-LHTVVVTFSA-N
XLogP4.84
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol with MolForge

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Related Compounds

(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616237
(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616241
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616242
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616243
(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 139616249
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616256
4-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1-ethoxyethoxy)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-yl]but-2-yn-1-ol
CID 10941382
(1R,3R,4S,5R,8R)-8-(hydroxymethyl)-1,4-dimethyl-3-[(E,2R)-4-methyl-5-tri(propan-2-yl)silyloxypent-3-en-2-yl]-2,9-dioxabicyclo[3.3.1]non-6-en-8-ol
CID 49837214
(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-8-trimethylsilyloct-1-en-7-yne-3,4-diol
CID 66524636

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol (CID 139616255) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is C/C(C#CC1=C[C@@H](OC2CCCCO2)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCO)=C/COC1CCCCO1.
What is the InChIKey of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
The InChIKey is LKRUKQXSPMROPY-LHTVVVTFSA-N. The full InChI is InChI=1S/C31H48O7Si/c1-24(17-22-36-27-13-7-11-20-34-27)15-16-25-23-26(37-28-14-8-12-21-35-28)29(31(25,33)18-9-10-19-32)38-39(5,6)30(2,3)4/h17,23,26-29,32-33H,7-8,11-14,18-22H2,1-6H3/b24-17-/t26-,27?,28?,29+,31?/m1/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol has a molecular weight of 560.80 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol is sourced from PubChem (CID 139616255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).