methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate

C23H34O5 — CID 139589861

IUPACmethyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](/C=C/C=C/[C@H](C)C/C(C)=C/C=C/[C@@H](C)CCO)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C23H34O5/c1-16(13-14-24)10-8-11-18(3)15-17(2)9-6-7-12-19-23(4)21(28-23)20(27-19)22(25)26-5/h6-12,16-17,19-21,24H,13-15H2,1-5H3/b9-6+,10-8+,12-7+,18-11+/t16-,17+,19+,20-,21+,23-/m1/s1
InChIKeySAKGBVJMAACEPL-ZAECHEIGSA-N
MW390.52 g/mol
LogP3.74
Rot. Bonds10

About methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate

methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 139589861) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID139589861
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](/C=C/C=C/[C@H](C)C/C(C)=C/C=C/[C@@H](C)CCO)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C23H34O5/c1-16(13-14-24)10-8-11-18(3)15-17(2)9-6-7-12-19-23(4)21(28-23)20(27-19)22(25)26-5/h6-12,16-17,19-21,24H,13-15H2,1-5H3/b9-6+,10-8+,12-7+,18-11+/t16-,17+,19+,20-,21+,23-/m1/s1
InChIKeySAKGBVJMAACEPL-ZAECHEIGSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate (CID 139589861) is methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](/C=C/C=C/[C@H](C)C/C(C)=C/C=C/[C@@H](C)CCO)[C@@]2(C)O[C@@H]12.
What is the InChIKey of methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is SAKGBVJMAACEPL-ZAECHEIGSA-N. The full InChI is InChI=1S/C23H34O5/c1-16(13-14-24)10-8-11-18(3)15-17(2)9-6-7-12-19-23(4)21(28-23)20(27-19)22(25)26-5/h6-12,16-17,19-21,24H,13-15H2,1-5H3/b9-6+,10-8+,12-7+,18-11+/t16-,17+,19+,20-,21+,23-/m1/s1.
What are the key properties of methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 139589861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).