1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone

C8H10O3 — CID 45086002

IUPAC1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H10O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,7-8,10-11H,1H3/t7-,8+/m0/s1
InChIKeyVCZRKOSHFDNYMN-JGVFFNPUSA-N
MW154.16 g/mol
LogP-0.21
Rot. Bonds1

About 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone

1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 45086002) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone
PubChem CID45086002
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H10O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,7-8,10-11H,1H3/t7-,8+/m0/s1
InChIKeyVCZRKOSHFDNYMN-JGVFFNPUSA-N
XLogP-0.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone (CID 45086002) is 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is VCZRKOSHFDNYMN-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,7-8,10-11H,1H3/t7-,8+/m0/s1.
What are the key properties of 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone?
1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 154.16 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 45086002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).