5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one

C22H32O4 — CID 85045359

IUPAC5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one
SMILESCCC(C)C=CC=C(C)CC(C)C=CC=CC1OC(=O)C(O)C2OC12C
InChIInChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3
InChIKeyNMEGHQQRWKBPQO-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.12
Rot. Bonds8

About 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one

5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one (PubChem CID 85045359) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one
PubChem CID85045359
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one
SMILESCCC(C)C=CC=C(C)CC(C)C=CC=CC1OC(=O)C(O)C2OC12C
InChIInChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3
InChIKeyNMEGHQQRWKBPQO-UHFFFAOYSA-N
XLogP4.12
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5R,6S)-1-methyl-4-oxo-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10573184
(5S)-5-[(1R,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
CID 177484904
tributyl-[(1E,3R,5E,7E,9S)-3,5,9-trimethylundeca-1,5,7-trienyl]stannane
CID 50993250
(2R,4E,6E,8S)-2,4,8-trimethyldeca-4,6-dien-1-ol
CID 24773196
(4E,6E,8S)-4,8-dimethyldeca-4,6-dienoic acid
CID 11367593
(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
CID 16726689
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
N-[(1Z,3Z)-5-methylhepta-1,3-dienyl]ethanimine
CID 143743991
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421
(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
CID 163066198

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The IUPAC name of 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one (CID 85045359) is 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one is CCC(C)C=CC=C(C)CC(C)C=CC=CC1OC(=O)C(O)C2OC12C.
What is the InChIKey of 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The InChIKey is NMEGHQQRWKBPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3.
What are the key properties of 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one?
5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one has a molecular weight of 360.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methyl-2-(5,7,11-trimethyltrideca-1,3,7,9-tetraenyl)-3,7-dioxabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 85045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).