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

C19H32O2 — CID 143286928

IUPAC1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@H](CCCC(C)(C)O)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H32O2/c1-5-14(8-6-12-18(2,3)21)15-10-11-16-17(20)9-7-13-19(15,16)4/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15?,16?,19?/m1/s1
InChIKeyRMNSCOGOGPUHQN-XYLATYTLSA-N
MW292.46 g/mol
LogP4.52
Rot. Bonds6

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

1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 143286928) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID143286928
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@H](CCCC(C)(C)O)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C19H32O2/c1-5-14(8-6-12-18(2,3)21)15-10-11-16-17(20)9-7-13-19(15,16)4/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15?,16?,19?/m1/s1
InChIKeyRMNSCOGOGPUHQN-XYLATYTLSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 143286928) is 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C=C[C@H](CCCC(C)(C)O)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is RMNSCOGOGPUHQN-XYLATYTLSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-14(8-6-12-18(2,3)21)15-10-11-16-17(20)9-7-13-19(15,16)4/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15?,16?,19?/m1/s1.
What are the key properties of 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 292.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-7-hydroxy-7-methyloct-1-en-3-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 143286928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).