1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone

C15H24O3 — CID 139589848

IUPAC1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyYAYPYLHOLGSFLY-VQJWOFKYSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone

1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone (PubChem CID 139589848) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone
PubChem CID139589848
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O
InChIInChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyYAYPYLHOLGSFLY-VQJWOFKYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone with MolForge

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Related Compounds

Aspermytin A
CID 9993091
13-Hydroxy-7,14-labdadien-6-one
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CID 57393409
3-(2-Hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 75079051
alpha-Rotunol
CID 12315078
[1R-(1alpha,4aalpha,7alpha,8abeta)]-4a,5,6,7,8,8a-Hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(1H)-naphthalenone
CID 15601417
Aubergenone
CID 15601418
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 71681103
Libertalide L
CID 139589843
Libertalide B
CID 139589847
Laevinol B
CID 5326375

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone (CID 139589848) is 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone is CC(=O)[C@]1(C)[C@H]2CC[C@@](C)(O)C[C@@H]2C=C[C@@]1(C)O.
What is the InChIKey of 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone?
The InChIKey is YAYPYLHOLGSFLY-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone?
1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone is sourced from PubChem (CID 139589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).