(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

C19H25ClO4 — CID 162999953

IUPAC(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)[C@H]2CO1
InChIInChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15+,17-,19+/m1/s1
InChIKeyGJRRBURMULHWIH-BXXPNPILSA-N
MW352.86 g/mol
LogP3.25
Rot. Bonds4

About (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 162999953) has the molecular formula C19H25ClO4 and a molecular weight of 352.86 g/mol. Its IUPAC name is (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID162999953
Molecular FormulaC19H25ClO4
Molecular Weight352.86 g/mol
Exact Mass352.14
IUPAC Name(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)[C@H]2CO1
InChIInChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15+,17-,19+/m1/s1
InChIKeyGJRRBURMULHWIH-BXXPNPILSA-N
XLogP3.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 162999953) is (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)[C@H]2CO1.
What is the InChIKey of (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is GJRRBURMULHWIH-BXXPNPILSA-N. The full InChI is InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15+,17-,19+/m1/s1.
What are the key properties of (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 352.86 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 162999953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).