(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

C22H42O2Si — CID 162414441

IUPAC(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
SMILESCC(C)[C@@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]21C
InChIInChI=1S/C22H42O2Si/c1-16(2)18-11-12-19-17(20(23)13-14-22(18,19)6)10-9-15-24-25(7,8)21(3,4)5/h16,18,20,23H,9-15H2,1-8H3/t18-,20+,22-/m0/s1
InChIKeyANAYDUZNNFETKL-DWLFOUALSA-N
MW366.66 g/mol
LogP6.31
Rot. Bonds6

About (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

(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 (PubChem CID 162414441) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162414441
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(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
SMILESCC(C)[C@@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]21C
InChIInChI=1S/C22H42O2Si/c1-16(2)18-11-12-19-17(20(23)13-14-22(18,19)6)10-9-15-24-25(7,8)21(3,4)5/h16,18,20,23H,9-15H2,1-8H3/t18-,20+,22-/m0/s1
InChIKeyANAYDUZNNFETKL-DWLFOUALSA-N
XLogP6.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(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
(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
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]methanol
CID 10541081
1-[(1R,2S,7aS)-2-(hydroxymethyl)-1,7,7,7a-tetramethyl-2,3,5,6-tetrahydroinden-1-yl]-4-methylpent-3-en-2-ol
CID 15480767
(2R,3E,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 11243853
(4R,5R)-4,7-dimethyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-ol
CID 71129640
(2R,3E,3aS,7S)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 140609929
(2Z)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol
CID 150325316
(2E)-2-[(4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]ethanol
CID 150325317
(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 151041037

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]21C.
What is the InChIKey of (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?
The InChIKey is ANAYDUZNNFETKL-DWLFOUALSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-16(2)18-11-12-19-17(20(23)13-14-22(18,19)6)10-9-15-24-25(7,8)21(3,4)5/h16,18,20,23H,9-15H2,1-8H3/t18-,20+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.66 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162414441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).