(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

C15H24O2 — CID 149162667

IUPAC(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC/C=C1\CCC2[C@H](C)C(O)CC[C@]2(C)C1=O
InChIInChI=1S/C15H24O2/c1-4-5-11-6-7-12-10(2)13(16)8-9-15(12,3)14(11)17/h5,10,12-13,16H,4,6-9H2,1-3H3/b11-5+/t10-,12?,13?,15-/m0/s1
InChIKeyUNLKUDBLARCSRG-QDISCQAZSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one

(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 149162667) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID149162667
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCC/C=C1\CCC2[C@H](C)C(O)CC[C@]2(C)C1=O
InChIInChI=1S/C15H24O2/c1-4-5-11-6-7-12-10(2)13(16)8-9-15(12,3)14(11)17/h5,10,12-13,16H,4,6-9H2,1-3H3/b11-5+/t10-,12?,13?,15-/m0/s1
InChIKeyUNLKUDBLARCSRG-QDISCQAZSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 68965164
4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
CID 68964199
(2E,5S,8aS)-2-[(3-bromophenyl)methylidene]-6-hydroxy-5,8a-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162662
(2E,4aR,5R,8aR)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-8a-methyl-5-prop-2-enyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 153485565
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 155461129
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
(6E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-propylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859122
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163010654
(6E)-3-methyl-6-propylidenecyclohexene-1-carbaldehyde
CID 10442023
(3R,6E)-3-methyl-6-propylidenecyclohexene-1-carbaldehyde
CID 101236983

Frequently Asked Questions

What is the IUPAC name of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 149162667) is (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is CC/C=C1\CCC2[C@H](C)C(O)CC[C@]2(C)C1=O.
What is the InChIKey of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is UNLKUDBLARCSRG-QDISCQAZSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-11-6-7-12-10(2)13(16)8-9-15(12,3)14(11)17/h5,10,12-13,16H,4,6-9H2,1-3H3/b11-5+/t10-,12?,13?,15-/m0/s1.
What are the key properties of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 149162667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).