(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol

C41H60O2 — CID 101271990

IUPAC(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol
SMILESCOC(C)(C)[C@H]1CC[C@@](C)(O)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39-,41+/m0/s1
InChIKeyRRKGUCMFKYLBQP-STKYATLVSA-N
MW584.93 g/mol
LogP11.45
Rot. Bonds15

About (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol

(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol (PubChem CID 101271990) has the molecular formula C41H60O2 and a molecular weight of 584.93 g/mol. Its IUPAC name is (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol
PubChem CID101271990
Molecular FormulaC41H60O2
Molecular Weight584.93 g/mol
Exact Mass584.46
IUPAC Name(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol
SMILESCOC(C)(C)[C@H]1CC[C@@](C)(O)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39-,41+/m0/s1
InChIKeyRRKGUCMFKYLBQP-STKYATLVSA-N
XLogP11.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol with MolForge

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Related Compounds

(1R,2R,3R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol
CID 11146214
(1S,2R,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methoxy-3-(2-methoxypropan-2-yl)-1-methylcyclopentane
CID 12986464
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol;molecular iodine
CID 159616413
2,6,10,14,18,23,27,31,35-nonamethylhexatriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30,34-pentadecaene
CID 123174328
(6E,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CID 21145326
(2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 102366842
(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26-nonaene
CID 87443150
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 5281230
(6R)-6-[(3E,7E,9E,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 6324892
(2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1-methyl-1-propan-2-yloxycyclopentane
CID 89200831
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
CID 58079855
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene
CID 53395140

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol?
The IUPAC name of (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol (CID 101271990) is (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol is COC(C)(C)[C@H]1CC[C@@](C)(O)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol?
The InChIKey is RRKGUCMFKYLBQP-STKYATLVSA-N. The full InChI is InChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39-,41+/m0/s1.
What are the key properties of (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol?
(1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol has a molecular weight of 584.93 g/mol, XLogP of 11.45, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3-(2-methoxypropan-2-yl)-1-methylcyclopentan-1-ol is sourced from PubChem (CID 101271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).