(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

C41H58O4 — CID 134731664

IUPAC(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCOC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-22,35-36,42-43H,23-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+/m0/s1
InChIKeyGBDRSFIDAAFFDL-HHQVSSPNSA-N
MW614.91 g/mol
LogP9.58
Rot. Bonds13

About (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (PubChem CID 134731664) has the molecular formula C41H58O4 and a molecular weight of 614.91 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
PubChem CID134731664
Molecular FormulaC41H58O4
Molecular Weight614.91 g/mol
Exact Mass614.43
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILESCOC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-22,35-36,42-43H,23-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+/m0/s1
InChIKeyGBDRSFIDAAFFDL-HHQVSSPNSA-N
XLogP9.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The IUPAC name of (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (CID 134731664) is (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is COC/C(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)C(=O)CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
The InChIKey is GBDRSFIDAAFFDL-HHQVSSPNSA-N. The full InChI is InChI=1S/C41H58O4/c1-29(17-13-18-31(3)21-22-37-32(4)23-35(42)26-40(37,6)7)15-11-12-16-30(2)19-14-20-34(28-45-10)39(44)25-38-33(5)24-36(43)27-41(38,8)9/h11-22,35-36,42-43H,23-28H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,29-15+,30-16+,31-18+,34-20+/t35-,36+/m0/s1.
What are the key properties of (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one?
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one has a molecular weight of 614.91 g/mol, XLogP of 9.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-(methoxymethyl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is sourced from PubChem (CID 134731664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).