(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one

C22H38O2Si — CID 101073272

IUPAC(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)C1=CC(=O)[C@@]2(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2C1
InChIInChI=1S/C22H38O2Si/c1-14(2)18-10-19-12-20(13-22(19,9)21(23)11-18)24-25(15(3)4,16(5)6)17(7)8/h11,15-17,19-20H,1,10,12-13H2,2-9H3/t19-,20-,22+/m1/s1
InChIKeyFGRTXGVEJNWDHN-SJBKTWHCSA-N
MW362.63 g/mol
LogP6.44
Rot. Bonds6

About (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one

(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one (PubChem CID 101073272) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one
PubChem CID101073272
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one
SMILESC=C(C)C1=CC(=O)[C@@]2(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2C1
InChIInChI=1S/C22H38O2Si/c1-14(2)18-10-19-12-20(13-22(19,9)21(23)11-18)24-25(15(3)4,16(5)6)17(7)8/h11,15-17,19-20H,1,10,12-13H2,2-9H3/t19-,20-,22+/m1/s1
InChIKeyFGRTXGVEJNWDHN-SJBKTWHCSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one (CID 101073272) is (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one is C=C(C)C1=CC(=O)[C@@]2(C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H]2C1.
What is the InChIKey of (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one?
The InChIKey is FGRTXGVEJNWDHN-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-14(2)18-10-19-12-20(13-22(19,9)21(23)11-18)24-25(15(3)4,16(5)6)17(7)8/h11,15-17,19-20H,1,10,12-13H2,2-9H3/t19-,20-,22+/m1/s1.
What are the key properties of (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one?
(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one has a molecular weight of 362.63 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 101073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).