(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one

C10H14O3 — CID 130762483

IUPAC(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one
SMILESCC1=CC[C@@H]2C[C@H](C1=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C10H14O3/c1-5-2-3-6-4-7(8(5)11)10(13)9(6)12/h2,6-7,9-10,12-13H,3-4H2,1H3/t6-,7-,9+,10-/m1/s1
InChIKeyMAUHQRIMPQVLIT-GTDKDYCYSA-N
MW182.22 g/mol
LogP0.26
Rot. Bonds

About (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one

(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one (PubChem CID 130762483) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one.

Molecular Properties

Compound Name(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one
PubChem CID130762483
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one
SMILESCC1=CC[C@@H]2C[C@H](C1=O)[C@@H](O)[C@H]2O
InChIInChI=1S/C10H14O3/c1-5-2-3-6-4-7(8(5)11)10(13)9(6)12/h2,6-7,9-10,12-13H,3-4H2,1H3/t6-,7-,9+,10-/m1/s1
InChIKeyMAUHQRIMPQVLIT-GTDKDYCYSA-N
XLogP0.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one?
The IUPAC name of (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one (CID 130762483) is (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one.
What is the SMILES notation for (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one?
The canonical SMILES for (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one is CC1=CC[C@@H]2C[C@H](C1=O)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one?
The InChIKey is MAUHQRIMPQVLIT-GTDKDYCYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-2-3-6-4-7(8(5)11)10(13)9(6)12/h2,6-7,9-10,12-13H,3-4H2,1H3/t6-,7-,9+,10-/m1/s1.
What are the key properties of (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one?
(1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,8R)-7,8-dihydroxy-3-methylbicyclo[4.2.1]non-3-en-2-one is sourced from PubChem (CID 130762483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).