[(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

C24H34O5 — CID 10573184

IUPAC[(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
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@]12C
InChIInChI=1S/C24H34O5/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-20-24(6)22(29-24)21(23(26)28-20)27-19(5)25/h8-14,16-17,20-22H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,20+,21+,22-,24+/m0/s1
InChIKeyYIDJCAJMIMEMKQ-OKISYLTCSA-N
MW402.53 g/mol
LogP4.69
Rot. Bonds9

About [(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

[(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 (PubChem CID 10573184) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10573184
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(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
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@]12C
InChIInChI=1S/C24H34O5/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-20-24(6)22(29-24)21(23(26)28-20)27-19(5)25/h8-14,16-17,20-22H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,20+,21+,22-,24+/m0/s1
InChIKeyYIDJCAJMIMEMKQ-OKISYLTCSA-N
XLogP4.69
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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
(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
(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
tributyl-[(1E,3R,5E,7E,9S)-3,5,9-trimethylundeca-1,5,7-trienyl]stannane
CID 50993250
[(2S,3S,4Z,6S,7S,10S)-2-[(2E,4E,6R)-7-carbamoyloxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783657
[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
CID 21024102
[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate
CID 153371657
[(4Z)-2-[(2E,4E)-9-chloro-8,11-dihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 22185915
[(2R,4E,6R,7R,8R,10S)-8,10-dihydroxy-2-[(2E,4E,6R)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 162848673
[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate
CID 72963620
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[[(2R,3R)-3-hydroxypentan-2-yl]carbamoyloxy]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 155783720

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@]12C.
What is the InChIKey of [(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?
The InChIKey is YIDJCAJMIMEMKQ-OKISYLTCSA-N. The full InChI is InChI=1S/C24H34O5/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-20-24(6)22(29-24)21(23(26)28-20)27-19(5)25/h8-14,16-17,20-22H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,20+,21+,22-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.53 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10573184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).