6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

C18H30O2 — CID 134855335

IUPAC6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESCCCCCC(C)(CO)C12CCC(C)C1C(C)=CC2=O
InChIInChI=1S/C18H30O2/c1-5-6-7-9-17(4,12-19)18-10-8-13(2)16(18)14(3)11-15(18)20/h11,13,16,19H,5-10,12H2,1-4H3
InChIKeyRNQNTQRGZKXRLK-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.13
Rot. Bonds6

About 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 134855335) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID134855335
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESCCCCCC(C)(CO)C12CCC(C)C1C(C)=CC2=O
InChIInChI=1S/C18H30O2/c1-5-6-7-9-17(4,12-19)18-10-8-13(2)16(18)14(3)11-15(18)20/h11,13,16,19H,5-10,12H2,1-4H3
InChIKeyRNQNTQRGZKXRLK-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one with MolForge

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

Launch Full Analysis

Related Compounds

15-Hydroxysolavetivone
CID 25200393
(6a)-21,21-O-dihydroophiobolin G
CID 46705455
Conidiogenone C
CID 25194901
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
CID 73810597
(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
CID 155519462
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Oxysolavetivone
CID 74427721
(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
CID 46887663
(1R,3S,7R,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
CID 53359838
Rhodocorane K
CID 156017766
Isolitseane B
CID 5279292
Periconicin A
CID 10471036

Frequently Asked Questions

What is the IUPAC name of 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (CID 134855335) is 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is CCCCCC(C)(CO)C12CCC(C)C1C(C)=CC2=O.
What is the InChIKey of 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is RNQNTQRGZKXRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-6-7-9-17(4,12-19)18-10-8-13(2)16(18)14(3)11-15(18)20/h11,13,16,19H,5-10,12H2,1-4H3.
What are the key properties of 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(1-hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 134855335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).