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

C15H24O3 — CID 139589843

IUPAC1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C(C)=C[C@H](O)[C@H]2C[C@](C)(O)CC[C@@H]21
InChIInChI=1S/C15H24O3/c1-9-7-13(17)11-8-14(3,18)6-5-12(11)15(9,4)10(2)16/h7,11-13,17-18H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
InChIKeyPSPJTNLAMKKYRC-BTFPBAQTSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

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

1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone (PubChem CID 139589843) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone
PubChem CID139589843
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C(C)=C[C@H](O)[C@H]2C[C@](C)(O)CC[C@@H]21
InChIInChI=1S/C15H24O3/c1-9-7-13(17)11-8-14(3,18)6-5-12(11)15(9,4)10(2)16/h7,11-13,17-18H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
InChIKeyPSPJTNLAMKKYRC-BTFPBAQTSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone?
The IUPAC name of 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone (CID 139589843) is 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone is CC(=O)[C@@]1(C)C(C)=C[C@H](O)[C@H]2C[C@](C)(O)CC[C@@H]21.
What is the InChIKey of 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone?
The InChIKey is PSPJTNLAMKKYRC-BTFPBAQTSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-7-13(17)11-8-14(3,18)6-5-12(11)15(9,4)10(2)16/h7,11-13,17-18H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1.
What are the key properties of 1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone?
1-[(1R,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-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,4R,4aS,6R,8aS)-4,6-dihydroxy-1,2,6-trimethyl-4,4a,5,7,8,8a-hexahydronaphthalen-1-yl]ethanone is sourced from PubChem (CID 139589843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).