(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol

C19H34O2Si — CID 102439939

IUPAC(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol
SMILESC=C[C@@H]1C[C@]2(O)CC=C[C@]2(C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-15-13-19(20)11-9-10-18(19,5)12-16(15)14-21-22(6,7)17(2,3)4/h8-10,15-16,20H,1,11-14H2,2-7H3/t15-,16+,18-,19-/m1/s1
InChIKeyMTVOYFNKHVHQKD-UKBAYJJMSA-N
MW322.57 g/mol
LogP4.92
Rot. Bonds4

About (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol

(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol (PubChem CID 102439939) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol.

Molecular Properties

Compound Name(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol
PubChem CID102439939
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol
SMILESC=C[C@@H]1C[C@]2(O)CC=C[C@]2(C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-15-13-19(20)11-9-10-18(19,5)12-16(15)14-21-22(6,7)17(2,3)4/h8-10,15-16,20H,1,11-14H2,2-7H3/t15-,16+,18-,19-/m1/s1
InChIKeyMTVOYFNKHVHQKD-UKBAYJJMSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.57
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol?
The IUPAC name of (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol (CID 102439939) is (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol.
What is the SMILES notation for (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol?
The canonical SMILES for (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol is C=C[C@@H]1C[C@]2(O)CC=C[C@]2(C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol?
The InChIKey is MTVOYFNKHVHQKD-UKBAYJJMSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-8-15-13-19(20)11-9-10-18(19,5)12-16(15)14-21-22(6,7)17(2,3)4/h8-10,15-16,20H,1,11-14H2,2-7H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol?
(3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol has a molecular weight of 322.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,7aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-7a-methyl-4,5,6,7-tetrahydro-3H-inden-3a-ol is sourced from PubChem (CID 102439939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).