[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol

C18H34O2Si — CID 56956558

IUPAC[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC(CO)=C[C@]21C
InChIInChI=1S/C18H34O2Si/c1-13-8-16(20-21(6,7)17(2,3)4)10-15-9-14(12-19)11-18(13,15)5/h11,13,15-16,19H,8-10,12H2,1-7H3/t13-,15-,16+,18+/m1/s1
InChIKeySJPBDTGPUOQBBJ-KBEGMRNHSA-N
MW310.55 g/mol
LogP4.75
Rot. Bonds3

About [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol

[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol (PubChem CID 56956558) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol
PubChem CID56956558
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol
SMILESC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC(CO)=C[C@]21C
InChIInChI=1S/C18H34O2Si/c1-13-8-16(20-21(6,7)17(2,3)4)10-15-9-14(12-19)11-18(13,15)5/h11,13,15-16,19H,8-10,12H2,1-7H3/t13-,15-,16+,18+/m1/s1
InChIKeySJPBDTGPUOQBBJ-KBEGMRNHSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.75
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 [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol?
The IUPAC name of [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol (CID 56956558) is [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol.
What is the SMILES notation for [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol?
The canonical SMILES for [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol is C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CC(CO)=C[C@]21C.
What is the InChIKey of [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol?
The InChIKey is SJPBDTGPUOQBBJ-KBEGMRNHSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-13-8-16(20-21(6,7)17(2,3)4)10-15-9-14(12-19)11-18(13,15)5/h11,13,15-16,19H,8-10,12H2,1-7H3/t13-,15-,16+,18+/m1/s1.
What are the key properties of [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol?
[(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol has a molecular weight of 310.55 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]methanol is sourced from PubChem (CID 56956558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).