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

C24H46O2Si — CID 58221243

IUPAC(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](/C=C/CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H46O2Si/c1-18(19-14-15-20-21(25)13-11-17-24(19,20)7)12-10-16-23(5,6)26-27(8,9)22(2,3)4/h10,12,18-21,25H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20-,21-,24+/m0/s1
InChIKeyZDCWFJBYFOFQBB-IQOQAQGKSA-N
MW394.72 g/mol
LogP6.95
Rot. Bonds6

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

(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 58221243) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID58221243
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@@H](/C=C/CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H46O2Si/c1-18(19-14-15-20-21(25)13-11-17-24(19,20)7)12-10-16-23(5,6)26-27(8,9)22(2,3)4/h10,12,18-21,25H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20-,21-,24+/m0/s1
InChIKeyZDCWFJBYFOFQBB-IQOQAQGKSA-N
XLogP6.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 56.95
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 (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 58221243) is (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@@H](/C=C/CC(C)(C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is ZDCWFJBYFOFQBB-IQOQAQGKSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-18(19-14-15-20-21(25)13-11-17-24(19,20)7)12-10-16-23(5,6)26-27(8,9)22(2,3)4/h10,12,18-21,25H,11,13-17H2,1-9H3/b12-10+/t18-,19+,20-,21-,24+/m0/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 394.72 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 58221243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).