(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol

C17H32O3Si — CID 102482532

IUPAC(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2=C(CO)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-15-8-7-13-12(11-18)14(19)9-10-17(13,15)4/h14-15,18-19H,7-11H2,1-6H3/t14-,15-,17-/m0/s1
InChIKeySBCVNUZHTYILRS-ZOBUZTSGSA-N
MW312.53 g/mol
LogP3.62
Rot. Bonds3

About (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol

(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 102482532) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID102482532
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2=C(CO)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-15-8-7-13-12(11-18)14(19)9-10-17(13,15)4/h14-15,18-19H,7-11H2,1-6H3/t14-,15-,17-/m0/s1
InChIKeySBCVNUZHTYILRS-ZOBUZTSGSA-N
XLogP3.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4S,4aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
CID 134832529
4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 134835026
(1S,5S,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-1,2,3,5,6,7-hexahydroinden-5-ol
CID 134880486
(3R,4S,5R,6S)-5-butyl-6-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 135014172
(1S,5R,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 162414441
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]methanol
CID 10541081
3-[15-[Tert-butyl(dimethyl)silyl]oxypentadecyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 169061269
[3-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]methanol
CID 173718730
3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-ol
CID 10925021
(1R,4S,4aR,7aS,7bR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
CID 10959519
(1R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 10967996
(S)-[(5S)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylcyclopenten-1-yl]-[(1S,3R)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]methanol
CID 11080315

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol (CID 102482532) is (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCC2=C(CO)[C@@H](O)CC[C@@]21C.
What is the InChIKey of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is SBCVNUZHTYILRS-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-15-8-7-13-12(11-18)14(19)9-10-17(13,15)4/h14-15,18-19H,7-11H2,1-6H3/t14-,15-,17-/m0/s1.
What are the key properties of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 312.53 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 102482532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).