(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol

C31H58O3Si2 — CID 57002540

IUPAC(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=CC(CC=C[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-28,32H,2-3,14,16,19-22H2,1,4-13H3/t24-,25+,26-,27+,28?,31?/m0/s1
InChIKeyBSFMSMDQSGVFCC-UYLQRCOHSA-N
MW534.97 g/mol
LogP9.03
Rot. Bonds11

About (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol

(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 57002540) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID57002540
Molecular FormulaC31H58O3Si2
Molecular Weight534.97 g/mol
Exact Mass534.39
IUPAC Name(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESC=CC(CC=C[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-28,32H,2-3,14,16,19-22H2,1,4-13H3/t24-,25+,26-,27+,28?,31?/m0/s1
InChIKeyBSFMSMDQSGVFCC-UYLQRCOHSA-N
XLogP9.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 57002540) is (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is C=CC(CC=C[C@H]1[C@H]2CC(=C)C(O)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)(CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is BSFMSMDQSGVFCC-UYLQRCOHSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-14-16-19-31(15-2,34-36(12,13)30(7,8)9)20-17-18-24-25-21-23(3)28(32)26(25)22-27(24)33-35(10,11)29(4,5)6/h15,17-18,24-28,32H,2-3,14,16,19-22H2,1,4-13H3/t24-,25+,26-,27+,28?,31?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 534.97 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 57002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).