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

C22H42O2Si — CID 134931506

IUPAC(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
SMILESCC(C)(O)CC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C22H42O2Si/c1-20(2,3)25(6,7)24-19-13-11-17-22(16-10-12-18(19)22)15-9-8-14-21(4,5)23/h9,15,18-19,23H,8,10-14,16-17H2,1-7H3/b15-9-/t18-,19+,22-/m0/s1
InChIKeyWIEQSINPZQRASR-CNAVDRRYSA-N
MW366.66 g/mol
LogP6.45
Rot. Bonds6

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

(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol (PubChem CID 134931506) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol.

Molecular Properties

Compound Name(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
PubChem CID134931506
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
SMILESCC(C)(O)CC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2
InChIInChI=1S/C22H42O2Si/c1-20(2,3)25(6,7)24-19-13-11-17-22(16-10-12-18(19)22)15-9-8-14-21(4,5)23/h9,15,18-19,23H,8,10-14,16-17H2,1-7H3/b15-9-/t18-,19+,22-/m0/s1
InChIKeyWIEQSINPZQRASR-CNAVDRRYSA-N
XLogP6.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol?
The IUPAC name of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol (CID 134931506) is (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol.
What is the SMILES notation for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol?
The canonical SMILES for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol is CC(C)(O)CC/C=C\[C@]12CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC2.
What is the InChIKey of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol?
The InChIKey is WIEQSINPZQRASR-CNAVDRRYSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-20(2,3)25(6,7)24-19-13-11-17-22(16-10-12-18(19)22)15-9-8-14-21(4,5)23/h9,15,18-19,23H,8,10-14,16-17H2,1-7H3/b15-9-/t18-,19+,22-/m0/s1.
What are the key properties of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol?
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol has a molecular weight of 366.66 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol is sourced from PubChem (CID 134931506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).