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

C23H34O4 — CID 139589860

IUPACmethyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H]1O[C@@H](C(=O)OC)[C@@H]2O[C@]12C
InChIInChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,19-,20+,21-,23+/m0/s1
InChIKeyMZRAWKILROXKNJ-AJJQXUGXSA-N
MW374.52 g/mol
LogP4.77
Rot. Bonds9

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

methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 139589860) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID139589860
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Namemethyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H]1O[C@@H](C(=O)OC)[C@@H]2O[C@]12C
InChIInChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,19-,20+,21-,23+/m0/s1
InChIKeyMZRAWKILROXKNJ-AJJQXUGXSA-N
XLogP4.77
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-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)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate (CID 139589860) is methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate is CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H]1O[C@@H](C(=O)OC)[C@@H]2O[C@]12C.
What is the InChIKey of methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is MZRAWKILROXKNJ-AJJQXUGXSA-N. The full InChI is InChI=1S/C23H34O4/c1-7-16(2)12-10-13-18(4)15-17(3)11-8-9-14-19-23(5)21(27-23)20(26-19)22(24)25-6/h8-14,16-17,19-21H,7,15H2,1-6H3/b11-8+,12-10+,14-9+,18-13+/t16-,17-,19-,20+,21-,23+/m0/s1.
What are the key properties of methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 374.52 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,5R)-5-methyl-4-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 139589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).