(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

C40H56O4 — CID 134721757

IUPAC(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
SMILESCC1=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(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38+/m0/s1
InChIKeyBOVRCQYBOHNUIF-WGYDBEQGSA-N
MW600.88 g/mol
LogP8.66
Rot. Bonds13

About (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (PubChem CID 134721757) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
PubChem CID134721757
Molecular FormulaC40H56O4
Molecular Weight600.88 g/mol
Exact Mass600.42
IUPAC Name(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
SMILESCC1=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(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38+/m0/s1
InChIKeyBOVRCQYBOHNUIF-WGYDBEQGSA-N
XLogP8.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (CID 134721757) is (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol is CC1=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(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The InChIKey is BOVRCQYBOHNUIF-WGYDBEQGSA-N. The full InChI is InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38+/m0/s1.
What are the key properties of (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol has a molecular weight of 600.88 g/mol, XLogP of 8.66, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 134721757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).