(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid

C27H35ClO4 — CID 163185030

IUPAC(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid
SMILESC=C(C)[C@H](Cl)CC/C(=C/CC/C(C)=C\CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIInChI=1S/C27H35ClO4/c1-18(2)24(28)12-11-21(26(30)31)10-6-8-19(3)9-7-14-27(5)15-13-22-17-23(29)16-20(4)25(22)32-27/h9-10,13,15-17,24,29H,1,6-8,11-12,14H2,2-5H3,(H,30,31)/b19-9-,21-10-/t24-,27-/m1/s1
InChIKeyAQCCYRBRVYHDDZ-BJBHUKSESA-N
MW459.03 g/mol
LogP7.35
Rot. Bonds11

About (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid

(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid (PubChem CID 163185030) has the molecular formula C27H35ClO4 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid
PubChem CID163185030
Molecular FormulaC27H35ClO4
Molecular Weight459.03 g/mol
Exact Mass458.22
IUPAC Name(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid
SMILESC=C(C)[C@H](Cl)CC/C(=C/CC/C(C)=C\CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIInChI=1S/C27H35ClO4/c1-18(2)24(28)12-11-21(26(30)31)10-6-8-19(3)9-7-14-27(5)15-13-22-17-23(29)16-20(4)25(22)32-27/h9-10,13,15-17,24,29H,1,6-8,11-12,14H2,2-5H3,(H,30,31)/b19-9-,21-10-/t24-,27-/m1/s1
InChIKeyAQCCYRBRVYHDDZ-BJBHUKSESA-N
XLogP7.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethyl-2-(4,8,11-trimethyldodecyl)chromen-6-ol
CID 11234568
methyl 2-[(2R)-6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]acetate
CID 162940293
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
(2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol
CID 10043035
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol
CID 102106996
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
CID 171347162
(4S,10E,14E)-4-hydroxy-17-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10,14-tetramethylheptadeca-10,14-dien-5-one
CID 102351634
9-(6-hydroxy-2,7-dimethylchromen-2-yl)-2,6-dimethylnon-6-en-4-one
CID 85398673
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049

Frequently Asked Questions

What is the IUPAC name of (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid?
The IUPAC name of (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid (CID 163185030) is (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid.
What is the SMILES notation for (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid?
The canonical SMILES for (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid is C=C(C)[C@H](Cl)CC/C(=C/CC/C(C)=C\CC[C@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O.
What is the InChIKey of (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid?
The InChIKey is AQCCYRBRVYHDDZ-BJBHUKSESA-N. The full InChI is InChI=1S/C27H35ClO4/c1-18(2)24(28)12-11-21(26(30)31)10-6-8-19(3)9-7-14-27(5)15-13-22-17-23(29)16-20(4)25(22)32-27/h9-10,13,15-17,24,29H,1,6-8,11-12,14H2,2-5H3,(H,30,31)/b19-9-,21-10-/t24-,27-/m1/s1.
What are the key properties of (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid?
(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid has a molecular weight of 459.03 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid is sourced from PubChem (CID 163185030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).