(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H30O2Si — CID 59976727

IUPAC(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](C1=CCC2C(O)CCC[C@]12C)C(O)C#C[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-13(16(19)10-12-21(3,4)5)14-8-9-15-17(20)7-6-11-18(14,15)2/h8,13,15-17,19-20H,6-7,9,11H2,1-5H3/t13-,15?,16?,17?,18-/m1/s1
InChIKeySKMTZLOBQWGZLM-MRQFFAIMSA-N
MW306.52 g/mol
LogP3.36
Rot. Bonds2

About (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 59976727) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID59976727
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](C1=CCC2C(O)CCC[C@]12C)C(O)C#C[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-13(16(19)10-12-21(3,4)5)14-8-9-15-17(20)7-6-11-18(14,15)2/h8,13,15-17,19-20H,6-7,9,11H2,1-5H3/t13-,15?,16?,17?,18-/m1/s1
InChIKeySKMTZLOBQWGZLM-MRQFFAIMSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7a-Methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 22444605
(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 54047029
6-(7a-Methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54209651
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
CID 135066800
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 10521012
(3aR,4S,7aS)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10727184
(2R)-2-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 10881893
7a-Methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 14801281
[(3aR,4S,7aS)-7a-methyl-1-[(2R)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 14801283
(7a-Methyl-1-pent-4-yn-2-yl-3,3a,4,5,6,7-hexahydroinden-4-yl)oxy-trimethylsilane
CID 14801284
3a,4,5,6,7,7a-Hexahydro-1-(1-methyl-5-ethyl-5-hydroxy-3-heptynyl)-7a-methyl-3H-inden-4-ol
CID 17893978

Frequently Asked Questions

What is the IUPAC name of (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 59976727) is (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](C1=CCC2C(O)CCC[C@]12C)C(O)C#C[Si](C)(C)C.
What is the InChIKey of (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is SKMTZLOBQWGZLM-MRQFFAIMSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-13(16(19)10-12-21(3,4)5)14-8-9-15-17(20)7-6-11-18(14,15)2/h8,13,15-17,19-20H,6-7,9,11H2,1-5H3/t13-,15?,16?,17?,18-/m1/s1.
What are the key properties of (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 306.52 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-[(2R)-3-hydroxy-5-trimethylsilylpent-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 59976727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).