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

C23H44O2Si — CID 59344690

IUPAC(1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C23H44O2Si/c1-17(11-9-12-18(2)25-26(7,8)22(3,4)5)19-14-15-20-21(24)13-10-16-23(19,20)6/h9,11,17-21,24H,10,12-16H2,1-8H3/b11-9+/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeyQFWRWJHYVBYSRL-APVRNYMTSA-N
MW380.69 g/mol
LogP6.56
Rot. Bonds6

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

(1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 59344690) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID59344690
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](/C=C/C[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C23H44O2Si/c1-17(11-9-12-18(2)25-26(7,8)22(3,4)5)19-14-15-20-21(24)13-10-16-23(19,20)6/h9,11,17-21,24H,10,12-16H2,1-8H3/b11-9+/t17-,18+,19-,20+,21+,23-/m1/s1
InChIKeyQFWRWJHYVBYSRL-APVRNYMTSA-N
XLogP6.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.56
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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 59344690) is (1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](/C=C/C[C@H](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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is QFWRWJHYVBYSRL-APVRNYMTSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-17(11-9-12-18(2)25-26(7,8)22(3,4)5)19-14-15-20-21(24)13-10-16-23(19,20)6/h9,11,17-21,24H,10,12-16H2,1-8H3/b11-9+/t17-,18+,19-,20+,21+,23-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(E,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 380.69 g/mol, XLogP of 6.56, 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,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 59344690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).