(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one

C10H12O4 — CID 25156435

IUPAC(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one
SMILESC[C@@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1
InChIKeyLTZSTGONUVZIKC-KAYOFAASSA-N
MW196.20 g/mol
LogP0.17
Rot. Bonds

About (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one

(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one (PubChem CID 25156435) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one.

Molecular Properties

Compound Name(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one
PubChem CID25156435
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one
SMILESC[C@@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1
InChIKeyLTZSTGONUVZIKC-KAYOFAASSA-N
XLogP0.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one?
The IUPAC name of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one (CID 25156435) is (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one.
What is the SMILES notation for (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one?
The canonical SMILES for (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one is C[C@@H]1OC(=O)/C=C\[C@@H](O)/C=C/[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one?
The InChIKey is LTZSTGONUVZIKC-KAYOFAASSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-8,10-11H,1H3/b4-2+,5-3-/t6-,7-,8-,10+/m0/s1.
What are the key properties of (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one?
(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one has a molecular weight of 196.20 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one is sourced from PubChem (CID 25156435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).