(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione

C37H62O4 — CID 142869659

IUPAC(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione
SMILESCCCC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)C(C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCCC(OC)C1)OC
InChIInChI=1S/C37H62O4/c1-9-10-17-28(2)18-12-11-13-19-29(3)24-32(6)37(39)36(41-8)26-30(4)25-31(5)35(38)23-15-14-20-33-21-16-22-34(27-33)40-7/h11-13,18-19,25,29,31-34,36H,9-10,14-17,20-24,26-27H2,1-8H3/b12-11+,19-13+,28-18+,30-25+/t29-,31-,32?,33?,34?,36?/m1/s1
InChIKeyBHOSSVGUCJRPFN-YTSPCFGKSA-N
MW570.90 g/mol
LogP9.79
Rot. Bonds21

About (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione

(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione (PubChem CID 142869659) has the molecular formula C37H62O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione.

Molecular Properties

Compound Name(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione
PubChem CID142869659
Molecular FormulaC37H62O4
Molecular Weight570.90 g/mol
Exact Mass570.46
IUPAC Name(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione
SMILESCCCC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)C(C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCCC(OC)C1)OC
InChIInChI=1S/C37H62O4/c1-9-10-17-28(2)18-12-11-13-19-29(3)24-32(6)37(39)36(41-8)26-30(4)25-31(5)35(38)23-15-14-20-33-21-16-22-34(27-33)40-7/h11-13,18-19,25,29,31-34,36H,9-10,14-17,20-24,26-27H2,1-8H3/b12-11+,19-13+,28-18+,30-25+/t29-,31-,32?,33?,34?,36?/m1/s1
InChIKeyBHOSSVGUCJRPFN-YTSPCFGKSA-N
XLogP9.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione?
The IUPAC name of (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione (CID 142869659) is (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione.
What is the SMILES notation for (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione?
The canonical SMILES for (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione is CCCC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)C(C/C(C)=C/[C@@H](C)C(=O)CCCCC1CCCC(OC)C1)OC.
What is the InChIKey of (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione?
The InChIKey is BHOSSVGUCJRPFN-YTSPCFGKSA-N. The full InChI is InChI=1S/C37H62O4/c1-9-10-17-28(2)18-12-11-13-19-29(3)24-32(6)37(39)36(41-8)26-30(4)25-31(5)35(38)23-15-14-20-33-21-16-22-34(27-33)40-7/h11-13,18-19,25,29,31-34,36H,9-10,14-17,20-24,26-27H2,1-8H3/b12-11+,19-13+,28-18+,30-25+/t29-,31-,32?,33?,34?,36?/m1/s1.
What are the key properties of (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione?
(6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione has a molecular weight of 570.90 g/mol, XLogP of 9.79, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,14S,15E,17E,19E)-10-methoxy-1-(3-methoxycyclohexyl)-6,8,12,14,20-pentamethyltetracosa-7,15,17,19-tetraene-5,11-dione is sourced from PubChem (CID 142869659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).