(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

C35H60O4Si — CID 140958187

IUPAC(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESC#CCCCCCC/C=C\CCCCCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O
InChIInChI=1S/C35H60O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35-32(36)26-25-31(33(35)37-34(8,9)39-35)38-40(28(2)3,29(4)5)30(6)7/h1,17-18,25-26,28-31,33H,11-16,19-24,27H2,2-9H3/b18-17-/t31-,33+,35-/m0/s1
InChIKeyOKGHURWAJILXRO-FDWIHHRKSA-N
MW572.95 g/mol
LogP9.84
Rot. Bonds19

About (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 140958187) has the molecular formula C35H60O4Si and a molecular weight of 572.95 g/mol. Its IUPAC name is (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID140958187
Molecular FormulaC35H60O4Si
Molecular Weight572.95 g/mol
Exact Mass572.43
IUPAC Name(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESC#CCCCCCC/C=C\CCCCCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O
InChIInChI=1S/C35H60O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35-32(36)26-25-31(33(35)37-34(8,9)39-35)38-40(28(2)3,29(4)5)30(6)7/h1,17-18,25-26,28-31,33H,11-16,19-24,27H2,2-9H3/b18-17-/t31-,33+,35-/m0/s1
InChIKeyOKGHURWAJILXRO-FDWIHHRKSA-N
XLogP9.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (CID 140958187) is (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is C#CCCCCCC/C=C\CCCCCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=CC2=O.
What is the InChIKey of (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is OKGHURWAJILXRO-FDWIHHRKSA-N. The full InChI is InChI=1S/C35H60O4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35-32(36)26-25-31(33(35)37-34(8,9)39-35)38-40(28(2)3,29(4)5)30(6)7/h1,17-18,25-26,28-31,33H,11-16,19-24,27H2,2-9H3/b18-17-/t31-,33+,35-/m0/s1.
What are the key properties of (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 572.95 g/mol, XLogP of 9.84, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-3a-[(Z)-heptadec-8-en-16-ynyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 140958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).