(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol

C49H78O4 — CID 155295712

IUPAC(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol
SMILESCOC1=C(OC)[C@@H](O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1O
InChIInChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30-,42-32+,43-34+/t46-,47+/m0/s1
InChIKeyFLVUMORHBJZINO-WERKKJSISA-N
MW731.16 g/mol
LogP13.98
Rot. Bonds25

About (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol

(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol (PubChem CID 155295712) has the molecular formula C49H78O4 and a molecular weight of 731.16 g/mol. Its IUPAC name is (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol
PubChem CID155295712
Molecular FormulaC49H78O4
Molecular Weight731.16 g/mol
Exact Mass730.59
IUPAC Name(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol
SMILESCOC1=C(OC)[C@@H](O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1O
InChIInChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30-,42-32+,43-34+/t46-,47+/m0/s1
InChIKeyFLVUMORHBJZINO-WERKKJSISA-N
XLogP13.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol?
The IUPAC name of (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol (CID 155295712) is (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol.
What is the SMILES notation for (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol?
The canonical SMILES for (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol is COC1=C(OC)[C@@H](O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H]1O.
What is the InChIKey of (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol?
The InChIKey is FLVUMORHBJZINO-WERKKJSISA-N. The full InChI is InChI=1S/C49H78O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,46-47,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30-,42-32+,43-34+/t46-,47+/m0/s1.
What are the key properties of (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol?
(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol has a molecular weight of 731.16 g/mol, XLogP of 13.98, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol is sourced from PubChem (CID 155295712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).