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

C18H30AcOSi — CID 59976721

IUPAC(7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium
SMILESC[C@@H](CC#C[Si](C)(C)C)C1=CCC2C(O)CCC[C@]12C.[Ac]
InChIInChI=1S/C18H30OSi.Ac/c1-14(8-7-13-20(3,4)5)15-10-11-16-17(19)9-6-12-18(15,16)2;/h10,14,16-17,19H,6,8-9,11-12H2,1-5H3;/t14-,16?,17?,18+;/m0./s1
InChIKeyKZDAUDCVBVOVQI-WBTOLASOSA-N
MW517.52 g/mol
LogP4.39
Rot. Bonds2

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

(7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium (PubChem CID 59976721) has the molecular formula C18H30AcOSi and a molecular weight of 517.52 g/mol. Its IUPAC name is (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium.

Molecular Properties

Compound Name(7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium
PubChem CID59976721
Molecular FormulaC18H30AcOSi
Molecular Weight517.52 g/mol
Exact Mass517.23
IUPAC Name(7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium
SMILESC[C@@H](CC#C[Si](C)(C)C)C1=CCC2C(O)CCC[C@]12C.[Ac]
InChIInChI=1S/C18H30OSi.Ac/c1-14(8-7-13-20(3,4)5)15-10-11-16-17(19)9-6-12-18(15,16)2;/h10,14,16-17,19H,6,8-9,11-12H2,1-5H3;/t14-,16?,17?,18+;/m0./s1
InChIKeyKZDAUDCVBVOVQI-WBTOLASOSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium?
The IUPAC name of (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium (CID 59976721) is (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium.
What is the SMILES notation for (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium?
The canonical SMILES for (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium is C[C@@H](CC#C[Si](C)(C)C)C1=CCC2C(O)CCC[C@]12C.[Ac].
What is the InChIKey of (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium?
The InChIKey is KZDAUDCVBVOVQI-WBTOLASOSA-N. The full InChI is InChI=1S/C18H30OSi.Ac/c1-14(8-7-13-20(3,4)5)15-10-11-16-17(19)9-6-12-18(15,16)2;/h10,14,16-17,19H,6,8-9,11-12H2,1-5H3;/t14-,16?,17?,18+;/m0./s1.
What are the key properties of (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium?
(7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium has a molecular weight of 517.52 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-methyl-1-[(2S)-5-trimethylsilylpent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol;actinium is sourced from PubChem (CID 59976721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).