(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

C24H44F2O2Si — CID 10598765

IUPAC(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]12
InChIInChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-21-12-11-16-23(7)19(13-14-20(21)23)18(4)15-17-24(25,26)22(5,6)27/h13,18,20-21,27H,8-12,14-17H2,1-7H3/t18-,20+,21+,23-/m1/s1
InChIKeyLTJDZHXMCHJSIP-LCKKVJLRSA-N
MW430.70 g/mol
LogP7.34
Rot. Bonds10

About (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol

(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (PubChem CID 10598765) has the molecular formula C24H44F2O2Si and a molecular weight of 430.70 g/mol. Its IUPAC name is (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
PubChem CID10598765
Molecular FormulaC24H44F2O2Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]12
InChIInChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-21-12-11-16-23(7)19(13-14-20(21)23)18(4)15-17-24(25,26)22(5,6)27/h13,18,20-21,27H,8-12,14-17H2,1-7H3/t18-,20+,21+,23-/m1/s1
InChIKeyLTJDZHXMCHJSIP-LCKKVJLRSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.34
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 (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol (CID 10598765) is (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]12.
What is the InChIKey of (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
The InChIKey is LTJDZHXMCHJSIP-LCKKVJLRSA-N. The full InChI is InChI=1S/C24H44F2O2Si/c1-8-29(9-2,10-3)28-21-12-11-16-23(7)19(13-14-20(21)23)18(4)15-17-24(25,26)22(5,6)27/h13,18,20-21,27H,8-12,14-17H2,1-7H3/t18-,20+,21+,23-/m1/s1.
What are the key properties of (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol?
(6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol has a molecular weight of 430.70 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol is sourced from PubChem (CID 10598765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).