(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

C27H36O4 — CID 51003425

IUPAC(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIInChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1
InChIKeyQKXAGRZCXAYBQX-UATDQJHISA-N
MW424.58 g/mol
LogP7.13
Rot. Bonds10

About (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid

(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid (PubChem CID 51003425) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
PubChem CID51003425
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIInChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1
InChIKeyQKXAGRZCXAYBQX-UATDQJHISA-N
XLogP7.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The IUPAC name of (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid (CID 51003425) is (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid.
What is the SMILES notation for (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The canonical SMILES for (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid is CC(C)=CCC/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,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
The InChIKey is QKXAGRZCXAYBQX-UATDQJHISA-N. The full InChI is InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m0/s1.
What are the key properties of (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid?
(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid has a molecular weight of 424.58 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid is sourced from PubChem (CID 51003425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).