(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid

C25H28O7 — CID 155535576

IUPAC(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
SMILESCCCC[C@H](C)/C=C(C)/C=C/C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O
InChIInChI=1S/C25H28O7/c1-5-6-7-16(2)12-17(3)8-11-23(29)32-25(4)21(26)14-18-13-19(9-10-22(27)28)31-15-20(18)24(25)30/h8-16H,5-7H2,1-4H3,(H,27,28)/b10-9+,11-8+,17-12+/t16-,25-/m0/s1
InChIKeyXCFMPTYVQWJJBD-FYLQWCGKSA-N
MW440.49 g/mol
LogP4.13
Rot. Bonds9

About (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid

(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid (PubChem CID 155535576) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
PubChem CID155535576
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
SMILESCCCC[C@H](C)/C=C(C)/C=C/C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O
InChIInChI=1S/C25H28O7/c1-5-6-7-16(2)12-17(3)8-11-23(29)32-25(4)21(26)14-18-13-19(9-10-22(27)28)31-15-20(18)24(25)30/h8-16H,5-7H2,1-4H3,(H,27,28)/b10-9+,11-8+,17-12+/t16-,25-/m0/s1
InChIKeyXCFMPTYVQWJJBD-FYLQWCGKSA-N
XLogP4.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid (CID 155535576) is (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid is CCCC[C@H](C)/C=C(C)/C=C/C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O.
What is the InChIKey of (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
The InChIKey is XCFMPTYVQWJJBD-FYLQWCGKSA-N. The full InChI is InChI=1S/C25H28O7/c1-5-6-7-16(2)12-17(3)8-11-23(29)32-25(4)21(26)14-18-13-19(9-10-22(27)28)31-15-20(18)24(25)30/h8-16H,5-7H2,1-4H3,(H,27,28)/b10-9+,11-8+,17-12+/t16-,25-/m0/s1.
What are the key properties of (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid?
(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid has a molecular weight of 440.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 155535576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).