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

C30H52O2SSi — CID 69234399

IUPAC6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
SMILESCC(C)(O)CCCC(CSc1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H52O2SSi/c1-28(2,3)34(7,8)32-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-33-24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23?,25-,26+,27+,30-/m1/s1
InChIKeyRTBKHVUIQFHSCX-PQIMFKQBSA-N
MW504.90 g/mol
LogP8.94
Rot. Bonds10

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

6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol (PubChem CID 69234399) has the molecular formula C30H52O2SSi and a molecular weight of 504.90 g/mol. Its IUPAC name is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol.

Molecular Properties

Compound Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
PubChem CID69234399
Molecular FormulaC30H52O2SSi
Molecular Weight504.90 g/mol
Exact Mass504.35
IUPAC Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
SMILESCC(C)(O)CCCC(CSc1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H52O2SSi/c1-28(2,3)34(7,8)32-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-33-24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23?,25-,26+,27+,30-/m1/s1
InChIKeyRTBKHVUIQFHSCX-PQIMFKQBSA-N
XLogP8.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.90
LogP ≤ 58.94
H-Bond Donors ≤ 51
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 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol?
The IUPAC name of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol (CID 69234399) is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol.
What is the SMILES notation for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol?
The canonical SMILES for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol is CC(C)(O)CCCC(CSc1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol?
The InChIKey is RTBKHVUIQFHSCX-PQIMFKQBSA-N. The full InChI is InChI=1S/C30H52O2SSi/c1-28(2,3)34(7,8)32-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-33-24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23?,25-,26+,27+,30-/m1/s1.
What are the key properties of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol?
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol has a molecular weight of 504.90 g/mol, XLogP of 8.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol is sourced from PubChem (CID 69234399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).