[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol

C20H36O2Si — CID 68572895

IUPAC[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CO)CC3)=CCC12
InChIInChI=1S/C20H36O2Si/c1-18(2,3)23(5,6)22-16-8-7-11-19(4)15(16)9-10-17(19)20(14-21)12-13-20/h10,15-16,21H,7-9,11-14H2,1-6H3/t15?,16-,19+/m0/s1
InChIKeyHOFHAHXCVPJNLQ-UDGGGLCFSA-N
MW336.59 g/mol
LogP5.29
Rot. Bonds4

About [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol

[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol (PubChem CID 68572895) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol
PubChem CID68572895
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CO)CC3)=CCC12
InChIInChI=1S/C20H36O2Si/c1-18(2,3)23(5,6)22-16-8-7-11-19(4)15(16)9-10-17(19)20(14-21)12-13-20/h10,15-16,21H,7-9,11-14H2,1-6H3/t15?,16-,19+/m0/s1
InChIKeyHOFHAHXCVPJNLQ-UDGGGLCFSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.29
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 [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol?
The IUPAC name of [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol (CID 68572895) is [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol?
The canonical SMILES for [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(C)C(C3(CO)CC3)=CCC12.
What is the InChIKey of [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol?
The InChIKey is HOFHAHXCVPJNLQ-UDGGGLCFSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-18(2,3)23(5,6)22-16-8-7-11-19(4)15(16)9-10-17(19)20(14-21)12-13-20/h10,15-16,21H,7-9,11-14H2,1-6H3/t15?,16-,19+/m0/s1.
What are the key properties of [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol?
[1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol has a molecular weight of 336.59 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]methanol is sourced from PubChem (CID 68572895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).