(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one

C7H8O3 — CID 130834340

IUPAC(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
SMILESO=C1C=C[C@@H](O)[C@H](O)C=C1
InChIInChI=1S/C7H8O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,6-7,9-10H/t6-,7-/m1/s1
InChIKeyYDODNRFIMPTXRA-RNFRBKRXSA-N
MW140.14 g/mol
LogP-0.60
Rot. Bonds

About (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one

(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one (PubChem CID 130834340) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one.

Molecular Properties

Compound Name(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
PubChem CID130834340
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
SMILESO=C1C=C[C@@H](O)[C@H](O)C=C1
InChIInChI=1S/C7H8O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,6-7,9-10H/t6-,7-/m1/s1
InChIKeyYDODNRFIMPTXRA-RNFRBKRXSA-N
XLogP-0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one?
The IUPAC name of (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one (CID 130834340) is (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one.
What is the SMILES notation for (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one?
The canonical SMILES for (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one is O=C1C=C[C@@H](O)[C@H](O)C=C1.
What is the InChIKey of (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one?
The InChIKey is YDODNRFIMPTXRA-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,6-7,9-10H/t6-,7-/m1/s1.
What are the key properties of (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one?
(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one has a molecular weight of 140.14 g/mol, XLogP of -0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one is sourced from PubChem (CID 130834340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).