(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C15H23ClO — CID 11161142

IUPAC(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](CCCl)[C@@H]12
InChIInChI=1S/C15H23ClO/c1-10(2)11-4-7-15(3)8-5-13(17)12(6-9-16)14(11)15/h11-12,14H,1,4-9H2,2-3H3/t11-,12-,14+,15+/m0/s1
InChIKeyOQSKAWLEYQEEBA-DDHJSBNISA-N
MW254.80 g/mol
LogP4.20
Rot. Bonds3

About (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 11161142) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID11161142
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](CCCl)[C@@H]12
InChIInChI=1S/C15H23ClO/c1-10(2)11-4-7-15(3)8-5-13(17)12(6-9-16)14(11)15/h11-12,14H,1,4-9H2,2-3H3/t11-,12-,14+,15+/m0/s1
InChIKeyOQSKAWLEYQEEBA-DDHJSBNISA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
CID 11888897
(1R,3aS,5aR,5bS,7aS,11aR,11bR,13aS,13bS)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-one
CID 11888895
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(4S,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 24816379
(1R,2S,4aR,8S,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 91489543
(3aS,6aR)-6-prop-1-en-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 130906170
[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
CID 162976577
trans-(1R,5R)-2,2-dimethyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde
CID 131160822

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 11161142) is (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](CCCl)[C@@H]12.
What is the InChIKey of (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is OQSKAWLEYQEEBA-DDHJSBNISA-N. The full InChI is InChI=1S/C15H23ClO/c1-10(2)11-4-7-15(3)8-5-13(17)12(6-9-16)14(11)15/h11-12,14H,1,4-9H2,2-3H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 254.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,7aR)-4-(2-chloroethyl)-7a-methyl-3-prop-1-en-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 11161142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).