(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

C34H51ClO6 — CID 145386677

IUPAC(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
SMILESCOC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)[C@@H](C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)[C@@H]1CCCC(O)C1
InChIInChI=1S/C27H39ClO3.C7H12O3/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-6-3-1-2-5(4-6)7(9)10/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;5-6,8H,1-4H2,(H,9,10)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t24-,25?;5-,6?/m01/s1
InChIKeyJDXLVXCKDPYXLN-ZFPQDFPASA-N
MW591.23 g/mol
LogP7.84
Rot. Bonds15

About (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate

(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate (PubChem CID 145386677) has the molecular formula C34H51ClO6 and a molecular weight of 591.23 g/mol. Its IUPAC name is (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.

Molecular Properties

Compound Name(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
PubChem CID145386677
Molecular FormulaC34H51ClO6
Molecular Weight591.23 g/mol
Exact Mass590.34
IUPAC Name(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate
SMILESCOC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)[C@@H](C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)[C@@H]1CCCC(O)C1
InChIInChI=1S/C27H39ClO3.C7H12O3/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-6-3-1-2-5(4-6)7(9)10/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;5-6,8H,1-4H2,(H,9,10)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t24-,25?;5-,6?/m01/s1
InChIKeyJDXLVXCKDPYXLN-ZFPQDFPASA-N
XLogP7.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.23
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The IUPAC name of (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate (CID 145386677) is (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate.
What is the SMILES notation for (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The canonical SMILES for (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate is COC(=O)/C=C/C=C/C(C)=C/C=C/C=C(\Cl)[C@@H](C)CCC(O)CC/C=C/C=C/C(C)C.O=C(O)[C@@H]1CCCC(O)C1.
What is the InChIKey of (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
The InChIKey is JDXLVXCKDPYXLN-ZFPQDFPASA-N. The full InChI is InChI=1S/C27H39ClO3.C7H12O3/c1-22(2)14-8-6-7-9-17-25(29)21-20-24(4)26(28)18-12-10-15-23(3)16-11-13-19-27(30)31-5;8-6-3-1-2-5(4-6)7(9)10/h6-8,10-16,18-19,22,24-25,29H,9,17,20-21H2,1-5H3;5-6,8H,1-4H2,(H,9,10)/b7-6+,12-10+,14-8+,16-11+,19-13+,23-15+,26-18-;/t24-,25?;5-,6?/m01/s1.
What are the key properties of (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate?
(1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate has a molecular weight of 591.23 g/mol, XLogP of 7.84, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-hydroxycyclohexane-1-carboxylic acid;methyl (2E,4E,6E,8E,10Z,12S,18E,20E)-11-chloro-15-hydroxy-6,12,22-trimethyltricosa-2,4,6,8,10,18,20-heptaenoate is sourced from PubChem (CID 145386677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).