(7aR)-1-[1-(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 59934835

IUPAC(7aR)-1-[1-(4-hydroxy-4-methylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CC1C=CC(C)(O)C1)C1CCC2C(=O)CCC[C@@]21C
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-JGQSZJPNSA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds3

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

(7aR)-1-[1-(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 59934835) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (7aR)-1-[1-(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(7aR)-1-[1-(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 CID59934835
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(7aR)-1-[1-(4-hydroxy-4-methylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CC1C=CC(C)(O)C1)C1CCC2C(=O)CCC[C@@]21C
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-JGQSZJPNSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1-[1-(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 (7aR)-1-[1-(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 59934835) is (7aR)-1-[1-(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 (7aR)-1-[1-(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 (7aR)-1-[1-(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 CC(CC1C=CC(C)(O)C1)C1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (7aR)-1-[1-(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-JGQSZJPNSA-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 (7aR)-1-[1-(4-hydroxy-4-methylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(7aR)-1-[1-(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 (7aR)-1-[1-(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 59934835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).