(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one

C24H31ClO5 — CID 10252395

IUPAC(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)CC(C)O)C2=CO1
InChIInChI=1S/C24H31ClO5/c1-6-14(2)9-15(3)7-8-18-12-19-20(13-30-18)21(11-17(27)10-16(4)26)24(5,29)23(28)22(19)25/h7-9,12-14,16,21,26,29H,6,10-11H2,1-5H3/b8-7+,15-9+/t14?,16?,21-,24-/m0/s1
InChIKeyMSBQTVXNYIKLFR-BRHPLRQUSA-N
MW434.96 g/mol
LogP4.51
Rot. Bonds8

About (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one

(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one (PubChem CID 10252395) has the molecular formula C24H31ClO5 and a molecular weight of 434.96 g/mol. Its IUPAC name is (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one
PubChem CID10252395
Molecular FormulaC24H31ClO5
Molecular Weight434.96 g/mol
Exact Mass434.19
IUPAC Name(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)CC(C)O)C2=CO1
InChIInChI=1S/C24H31ClO5/c1-6-14(2)9-15(3)7-8-18-12-19-20(13-30-18)21(11-17(27)10-16(4)26)24(5,29)23(28)22(19)25/h7-9,12-14,16,21,26,29H,6,10-11H2,1-5H3/b8-7+,15-9+/t14?,16?,21-,24-/m0/s1
InChIKeyMSBQTVXNYIKLFR-BRHPLRQUSA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one?
The IUPAC name of (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one (CID 10252395) is (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one.
What is the SMILES notation for (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one?
The canonical SMILES for (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one is CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(=O)CC(C)O)C2=CO1.
What is the InChIKey of (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one?
The InChIKey is MSBQTVXNYIKLFR-BRHPLRQUSA-N. The full InChI is InChI=1S/C24H31ClO5/c1-6-14(2)9-15(3)7-8-18-12-19-20(13-30-18)21(11-17(27)10-16(4)26)24(5,29)23(28)22(19)25/h7-9,12-14,16,21,26,29H,6,10-11H2,1-5H3/b8-7+,15-9+/t14?,16?,21-,24-/m0/s1.
What are the key properties of (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one?
(7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one has a molecular weight of 434.96 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-8-(4-hydroxy-2-oxopentyl)-7-methyl-8H-isochromen-6-one is sourced from PubChem (CID 10252395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).