(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol

C40H58O2 — CID 101141967

About (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol

(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol (PubChem CID 101141967) has the molecular formula C40H58O2 and a molecular weight of 574.90 g/mol. Its IUPAC name is (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol.

Molecular Properties

• Compound Name: (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol
• PubChem CID: 101141967
• Molecular Formula: C40H58O2
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.45
• IUPAC Name: (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol
• SMILES: CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C([18OH])C([18OH])/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-19,21-24,27-28,35,37-38,41-42H,13-14,20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+/t35-,37?,38?/m0/s1/i41+2,42+2
• InChIKey: OYBSAKBDSDLOHE-CZBUQXCMSA-N
• XLogP: 10.63
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.90
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol?

The IUPAC name of (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol (CID 101141967) is (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol.

What is the SMILES notation for (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol?

The canonical SMILES for (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol is CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C([18OH])C([18OH])/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol?

The InChIKey is OYBSAKBDSDLOHE-CZBUQXCMSA-N. The full InChI is InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-19,21-24,27-28,35,37-38,41-42H,13-14,20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+/t35-,37?,38?/m0/s1/i41+2,42+2.

What are the key properties of (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol?

(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol has a molecular weight of 574.90 g/mol, XLogP of 10.63, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-di(18O2)ol is sourced from PubChem (CID 101141967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).