(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C23H40O2Si — CID 56985908

IUPAC(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC(=CCC1CCCCC1)[C@H]1CCC2C(=O)CCC21
InChIInChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(16-11-17-9-7-6-8-10-17)20-13-12-19-18(20)14-15-21(19)24/h16-20H,6-15H2,1-5H3/t18?,19?,20-/m0/s1
InChIKeyHYKLRNZPTDPXFE-MHJFOBGBSA-N
MW376.66 g/mol
LogP6.87
Rot. Bonds5

About (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 56985908) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID56985908
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC(=CCC1CCCCC1)[C@H]1CCC2C(=O)CCC21
InChIInChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(16-11-17-9-7-6-8-10-17)20-13-12-19-18(20)14-15-21(19)24/h16-20H,6-15H2,1-5H3/t18?,19?,20-/m0/s1
InChIKeyHYKLRNZPTDPXFE-MHJFOBGBSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 56985908) is (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)(C)[Si](C)(C)OC(=CCC1CCCCC1)[C@H]1CCC2C(=O)CCC21.
What is the InChIKey of (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is HYKLRNZPTDPXFE-MHJFOBGBSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-23(2,3)26(4,5)25-22(16-11-17-9-7-6-8-10-17)20-13-12-19-18(20)14-15-21(19)24/h16-20H,6-15H2,1-5H3/t18?,19?,20-/m0/s1.
What are the key properties of (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 376.66 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 56985908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).