1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone

C14H22O3 — CID 15767781

IUPAC1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone
SMILESCC(=O)C1=C[C@H](O)[C@]2(C)CCC[C@](C)(O)C2C1
InChIInChI=1S/C14H22O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11-12,16-17H,4-7H2,1-3H3/t11?,12-,13+,14-/m0/s1
InChIKeyWRNYMVWAPLPFJG-GSPSYOTPSA-N
MW238.33 g/mol
LogP1.82
Rot. Bonds1

About 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone

1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone (PubChem CID 15767781) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone
PubChem CID15767781
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone
SMILESCC(=O)C1=C[C@H](O)[C@]2(C)CCC[C@](C)(O)C2C1
InChIInChI=1S/C14H22O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11-12,16-17H,4-7H2,1-3H3/t11?,12-,13+,14-/m0/s1
InChIKeyWRNYMVWAPLPFJG-GSPSYOTPSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone (CID 15767781) is 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone is CC(=O)C1=C[C@H](O)[C@]2(C)CCC[C@](C)(O)C2C1.
What is the InChIKey of 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone?
The InChIKey is WRNYMVWAPLPFJG-GSPSYOTPSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)10-7-11-13(2,12(16)8-10)5-4-6-14(11,3)17/h8,11-12,16-17H,4-7H2,1-3H3/t11?,12-,13+,14-/m0/s1.
What are the key properties of 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone?
1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 15767781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).