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

C19H26O4 — CID 6475611

IUPAC(7R,8R,8aR)-3-[(1E,3E,5S)-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=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1
InChIInChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16-,18+,19-/m0/s1
InChIKeyCDNUINONZTWWCE-HESROLHBSA-N
MW318.41 g/mol
LogP2.69
Rot. Bonds4

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

(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 6475611) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID6475611
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(7R,8R,8aR)-3-[(1E,3E,5S)-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=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1
InChIInChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16-,18+,19-/m0/s1
InChIKeyCDNUINONZTWWCE-HESROLHBSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7,8-dihydroxy-7-methyl
CID 6451017
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CID 6451027
Isochromophilone III
CID 6450548
7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
CID 75528885
(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one
CID 70689875
8-epi-isochromophilone III
CID 139583663
Pestaloficiol G
CID 44254166
Penicilazaphilone B
CID 46871989

Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 6475611) is (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for (7R,8R,8aR)-3-[(1E,3E,5S)-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=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1.
What is the InChIKey of (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is CDNUINONZTWWCE-HESROLHBSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16-,18+,19-/m0/s1.
What are the key properties of (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 318.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 6475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).