(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol

C23H44O2Si — CID 11749341

IUPAC(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
SMILESCC(C)(O)CCC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C23H44O2Si/c1-21(2,3)26(6,7)25-20-14-12-18-23(17-11-13-19(20)23)16-10-8-9-15-22(4,5)24/h10,16,19-20,24H,8-9,11-15,17-18H2,1-7H3/b16-10-/t19-,20+,23-/m0/s1
InChIKeyAVCFKTUBKFJFEZ-ANFYDZPBSA-N
MW380.69 g/mol
LogP6.84
Rot. Bonds7

About (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol

(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol (PubChem CID 11749341) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol.

Molecular Properties

Compound Name(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
PubChem CID11749341
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
SMILESCC(C)(O)CCC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C23H44O2Si/c1-21(2,3)26(6,7)25-20-14-12-18-23(17-11-13-19(20)23)16-10-8-9-15-22(4,5)24/h10,16,19-20,24H,8-9,11-15,17-18H2,1-7H3/b16-10-/t19-,20+,23-/m0/s1
InChIKeyAVCFKTUBKFJFEZ-ANFYDZPBSA-N
XLogP6.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol?
The IUPAC name of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol (CID 11749341) is (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol.
What is the SMILES notation for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol?
The canonical SMILES for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol is CC(C)(O)CCC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2.
What is the InChIKey of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol?
The InChIKey is AVCFKTUBKFJFEZ-ANFYDZPBSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-21(2,3)26(6,7)25-20-14-12-18-23(17-11-13-19(20)23)16-10-8-9-15-22(4,5)24/h10,16,19-20,24H,8-9,11-15,17-18H2,1-7H3/b16-10-/t19-,20+,23-/m0/s1.
What are the key properties of (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol?
(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol has a molecular weight of 380.69 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol is sourced from PubChem (CID 11749341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).