1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one

C17H24O4 — CID 123465915

IUPAC1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C1OC2(C)C(CCO)C(=O)CC12C(O)C1C=CCCC1
InChIInChI=1S/C17H24O4/c1-11-17(15(20)12-6-4-3-5-7-12)10-14(19)13(8-9-18)16(17,2)21-11/h4,6,12-13,15,18,20H,1,3,5,7-10H2,2H3
InChIKeyIONQPMMHGKQNNU-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.96
Rot. Bonds4

About 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one

1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 123465915) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
PubChem CID123465915
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C1OC2(C)C(CCO)C(=O)CC12C(O)C1C=CCCC1
InChIInChI=1S/C17H24O4/c1-11-17(15(20)12-6-4-3-5-7-12)10-14(19)13(8-9-18)16(17,2)21-11/h4,6,12-13,15,18,20H,1,3,5,7-10H2,2H3
InChIKeyIONQPMMHGKQNNU-UHFFFAOYSA-N
XLogP1.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58249784
(1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate;methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 158915599
(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid
CID 58249783
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062442
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;4,4-diethyl-3-non-8-enyloxetan-2-one;3-heptyl-1-oxaspiro[3.5]nonan-2-one;(1R,5S)-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one;3-pentyl-1-oxaspiro[3.5]nonan-2-one
CID 158425989
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one (CID 123465915) is 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one is C=C1OC2(C)C(CCO)C(=O)CC12C(O)C1C=CCCC1.
What is the InChIKey of 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is IONQPMMHGKQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-17(15(20)12-6-4-3-5-7-12)10-14(19)13(8-9-18)16(17,2)21-11/h4,6,12-13,15,18,20H,1,3,5,7-10H2,2H3.
What are the key properties of 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one?
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 292.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 123465915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).