(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one

C25H39ClO4 — CID 118664549

IUPAC(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
SMILESCOC1=C(Cl)C(=O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1(OC)OC
InChIInChI=1S/C25H39ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21H,9-10,12,14,16H2,1-8H3/t20?,21-/m0/s1
InChIKeyJJIIMFQGIMDQSY-LBAQZLPGSA-N
MW439.04 g/mol
LogP6.72
Rot. Bonds11

About (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one

(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one (PubChem CID 118664549) has the molecular formula C25H39ClO4 and a molecular weight of 439.04 g/mol. Its IUPAC name is (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
PubChem CID118664549
Molecular FormulaC25H39ClO4
Molecular Weight439.04 g/mol
Exact Mass438.25
IUPAC Name(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
SMILESCOC1=C(Cl)C(=O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1(OC)OC
InChIInChI=1S/C25H39ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21H,9-10,12,14,16H2,1-8H3/t20?,21-/m0/s1
InChIKeyJJIIMFQGIMDQSY-LBAQZLPGSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The IUPAC name of (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one (CID 118664549) is (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The canonical SMILES for (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one is COC1=C(Cl)C(=O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)C(C)C1(OC)OC.
What is the InChIKey of (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
The InChIKey is JJIIMFQGIMDQSY-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H39ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21H,9-10,12,14,16H2,1-8H3/t20?,21-/m0/s1.
What are the key properties of (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one?
(6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one has a molecular weight of 439.04 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-chloro-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118664549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).