(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol

C24H48O3Si — CID 69232296

IUPAC(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol
SMILESCC(C)(O)CCC[C@H](CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CCCC[C@]21C
InChIInChI=1S/C24H48O3Si/c1-21(2,3)28(7,8)27-24(20(18-25)13-11-15-22(4,5)26)17-14-19-12-9-10-16-23(19,24)6/h19-20,25-26H,9-18H2,1-8H3/t19-,20-,23-,24-/m1/s1
InChIKeyLOFHWHGFQWBEAR-FAYOUJPWSA-N
MW412.73 g/mol
LogP6.29
Rot. Bonds8

About (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol

(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol (PubChem CID 69232296) has the molecular formula C24H48O3Si and a molecular weight of 412.73 g/mol. Its IUPAC name is (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol.

Molecular Properties

Compound Name(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol
PubChem CID69232296
Molecular FormulaC24H48O3Si
Molecular Weight412.73 g/mol
Exact Mass412.34
IUPAC Name(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol
SMILESCC(C)(O)CCC[C@H](CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CCCC[C@]21C
InChIInChI=1S/C24H48O3Si/c1-21(2,3)28(7,8)27-24(20(18-25)13-11-15-22(4,5)26)17-14-19-12-9-10-16-23(19,24)6/h19-20,25-26H,9-18H2,1-8H3/t19-,20-,23-,24-/m1/s1
InChIKeyLOFHWHGFQWBEAR-FAYOUJPWSA-N
XLogP6.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.73
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol?
The IUPAC name of (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol (CID 69232296) is (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol.
What is the SMILES notation for (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol?
The canonical SMILES for (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol is CC(C)(O)CCC[C@H](CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2CCCC[C@]21C.
What is the InChIKey of (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol?
The InChIKey is LOFHWHGFQWBEAR-FAYOUJPWSA-N. The full InChI is InChI=1S/C24H48O3Si/c1-21(2,3)28(7,8)27-24(20(18-25)13-11-15-22(4,5)26)17-14-19-12-9-10-16-23(19,24)6/h19-20,25-26H,9-18H2,1-8H3/t19-,20-,23-,24-/m1/s1.
What are the key properties of (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol?
(2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol has a molecular weight of 412.73 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]-6-methylheptane-1,6-diol is sourced from PubChem (CID 69232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).