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

C24H48O3Si — CID 69233724

IUPAC(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
SMILESCC(C)(O)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H48O3Si/c1-22(2,3)28(7,8)27-21-12-10-16-24(6)19(13-14-20(21)24)18(17-25)11-9-15-23(4,5)26/h18-21,25-26H,9-17H2,1-8H3/t18-,19+,20-,21-,24+/m0/s1
InChIKeyMWPUQLIGJYKZIN-BBMMYNIISA-N
MW412.73 g/mol
LogP6.14
Rot. Bonds8

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

(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol (PubChem CID 69233724) has the molecular formula C24H48O3Si and a molecular weight of 412.73 g/mol. Its IUPAC name is (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol.

Molecular Properties

Compound Name(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
PubChem CID69233724
Molecular FormulaC24H48O3Si
Molecular Weight412.73 g/mol
Exact Mass412.34
IUPAC Name(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol
SMILESCC(C)(O)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H48O3Si/c1-22(2,3)28(7,8)27-21-12-10-16-24(6)19(13-14-20(21)24)18(17-25)11-9-15-23(4,5)26/h18-21,25-26H,9-17H2,1-8H3/t18-,19+,20-,21-,24+/m0/s1
InChIKeyMWPUQLIGJYKZIN-BBMMYNIISA-N
XLogP6.14
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 ≤ 56.14
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,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol?
The IUPAC name of (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol (CID 69233724) is (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol.
What is the SMILES notation for (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol?
The canonical SMILES for (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol is CC(C)(O)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol?
The InChIKey is MWPUQLIGJYKZIN-BBMMYNIISA-N. The full InChI is InChI=1S/C24H48O3Si/c1-22(2,3)28(7,8)27-21-12-10-16-24(6)19(13-14-20(21)24)18(17-25)11-9-15-23(4,5)26/h18-21,25-26H,9-17H2,1-8H3/t18-,19+,20-,21-,24+/m0/s1.
What are the key properties of (2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol?
(2R)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol has a molecular weight of 412.73 g/mol, XLogP of 6.14, 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,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-6-methylheptane-1,6-diol is sourced from PubChem (CID 69233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).