(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C9H10O3 — CID 124705470

IUPAC(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@]2(C)O[C@@]2(C)C1=O
InChIInChI=1S/C9H10O3/c1-5-4-6(10)8(2)9(3,12-8)7(5)11/h4H,1-3H3/t8-,9+/m1/s1
InChIKeyCEVIVWVFBABOBH-BDAKNGLRSA-N
MW166.18 g/mol
LogP0.63
Rot. Bonds

About (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 124705470) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID124705470
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=CC(=O)[C@@]2(C)O[C@@]2(C)C1=O
InChIInChI=1S/C9H10O3/c1-5-4-6(10)8(2)9(3,12-8)7(5)11/h4H,1-3H3/t8-,9+/m1/s1
InChIKeyCEVIVWVFBABOBH-BDAKNGLRSA-N
XLogP0.63
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-2,3-epoxy-p-benzoquinone
CID 86143669
2-Methyl-3-methoxy 2,3,5-trimethyl benzoquinone
CID 129675003
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
1,3,4,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58150492
1,6-Dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58883086
1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 88637592
(1S,6S)-1,3,6-trimethyl-4-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 88658520
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
3-Methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139775745
Ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 143772016

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 124705470) is (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=CC(=O)[C@@]2(C)O[C@@]2(C)C1=O.
What is the InChIKey of (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is CEVIVWVFBABOBH-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-4-6(10)8(2)9(3,12-8)7(5)11/h4H,1-3H3/t8-,9+/m1/s1.
What are the key properties of (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1,3,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 124705470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).