(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

C18H34O2Si — CID 10495201

IUPAC(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCC[C@]21O
InChIInChI=1S/C18H34O2Si/c1-17(2,3)21(4,5)20-14-8-10-16-12-11-15-9-6-7-13-18(15,16)19/h8,10,15-16,19H,6-7,9,11-14H2,1-5H3/b10-8+/t15-,16+,18+/m1/s1
InChIKeyWSEOJMCOYKPOCP-GSDQJTGLSA-N
MW310.55 g/mol
LogP4.90
Rot. Bonds4

About (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 10495201) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID10495201
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCC[C@]21O
InChIInChI=1S/C18H34O2Si/c1-17(2,3)21(4,5)20-14-8-10-16-12-11-15-9-6-7-13-18(15,16)19/h8,10,15-16,19H,6-7,9,11-14H2,1-5H3/b10-8+/t15-,16+,18+/m1/s1
InChIKeyWSEOJMCOYKPOCP-GSDQJTGLSA-N
XLogP4.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.90
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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Related Compounds

(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
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
CID 134931506
(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
CID 11749341
(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 11618686
(E,3R,6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
CID 15138758
(4R)-4-[(1R,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-en-1-ol
CID 57037503
(1R,4S)-4-{(2R)-2-[(1R,7aR)-octahydro-4-trimethylsilyloxy-7a-methyl-1H-inden-1-yl]-propyl}-1-methyl-2-cyclopenten-1-ol
CID 57292270
(4E,6E,8R)-8-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethylnona-4,6-dien-3-ol
CID 58672995
(E,6R)-6-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-4-en-2-ol
CID 58673036
(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59142181
(1R,3aR,4S,7aR)-1-[(E,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59142187
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 10495201) is (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is CC(C)(C)[Si](C)(C)OC/C=C/[C@H]1CC[C@H]2CCCC[C@]21O.
What is the InChIKey of (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is WSEOJMCOYKPOCP-GSDQJTGLSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-17(2,3)21(4,5)20-14-8-10-16-12-11-15-9-6-7-13-18(15,16)19/h8,10,15-16,19H,6-7,9,11-14H2,1-5H3/b10-8+/t15-,16+,18+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 310.55 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 10495201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).