1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone

C19H22O3 — CID 170988314

IUPAC1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)c2cc3cc(C)c(C)cc3cc2C[C@@H]1C
InChIInChI=1S/C19H22O3/c1-10-5-14-8-16-7-12(3)19(22,13(4)20)18(21)17(16)9-15(14)6-11(10)2/h5-6,8-9,12,18,21-22H,7H2,1-4H3/t12-,18+,19+/m0/s1
InChIKeyAOFDSZQJMGWHJE-GESALYCCSA-N
MW298.38 g/mol
LogP3.00
Rot. Bonds1

About 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone

1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone (PubChem CID 170988314) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone
PubChem CID170988314
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)c2cc3cc(C)c(C)cc3cc2C[C@@H]1C
InChIInChI=1S/C19H22O3/c1-10-5-14-8-16-7-12(3)19(22,13(4)20)18(21)17(16)9-15(14)6-11(10)2/h5-6,8-9,12,18,21-22H,7H2,1-4H3/t12-,18+,19+/m0/s1
InChIKeyAOFDSZQJMGWHJE-GESALYCCSA-N
XLogP3.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone?
The IUPAC name of 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone (CID 170988314) is 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone is CC(=O)[C@@]1(O)[C@H](O)c2cc3cc(C)c(C)cc3cc2C[C@@H]1C.
What is the InChIKey of 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone?
The InChIKey is AOFDSZQJMGWHJE-GESALYCCSA-N. The full InChI is InChI=1S/C19H22O3/c1-10-5-14-8-16-7-12(3)19(22,13(4)20)18(21)17(16)9-15(14)6-11(10)2/h5-6,8-9,12,18,21-22H,7H2,1-4H3/t12-,18+,19+/m0/s1.
What are the key properties of 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone?
1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone has a molecular weight of 298.38 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-1,2-dihydroxy-3,6,7-trimethyl-3,4-dihydro-1H-anthracen-2-yl]ethanone is sourced from PubChem (CID 170988314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).