(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H30O2 — CID 59934860

IUPAC(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CC1C=C[C@@](C)(O)C1)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H30O2/c1-13(11-14-8-10-18(2,21)12-14)15-6-7-16-17(20)5-4-9-19(15,16)3/h8,10,13-16,21H,4-7,9,11-12H2,1-3H3/t13-,14?,15?,16+,18-,19-/m1/s1
InChIKeyULHTVXHMJQBRFH-LFYFHNOTSA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds3

About (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59934860) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59934860
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](CC1C=C[C@@](C)(O)C1)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H30O2/c1-13(11-14-8-10-18(2,21)12-14)15-6-7-16-17(20)5-4-9-19(15,16)3/h8,10,13-16,21H,4-7,9,11-12H2,1-3H3/t13-,14?,15?,16+,18-,19-/m1/s1
InChIKeyULHTVXHMJQBRFH-LFYFHNOTSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59934860) is (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](CC1C=C[C@@](C)(O)C1)C1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is ULHTVXHMJQBRFH-LFYFHNOTSA-N. The full InChI is InChI=1S/C19H30O2/c1-13(11-14-8-10-18(2,21)12-14)15-6-7-16-17(20)5-4-9-19(15,16)3/h8,10,13-16,21H,4-7,9,11-12H2,1-3H3/t13-,14?,15?,16+,18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 290.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59934860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).