[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

C21H30O7 — CID 132578871

IUPAC[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
InChIInChI=1S/C21H30O7/c1-6-12(2)18(24)20(4,25)8-7-15-9-14-10-17(23)21(5,26)19(28-13(3)22)16(14)11-27-15/h7-10,12,16,18-19,24-26H,6,11H2,1-5H3/b8-7+/t12-,16-,18+,19+,20+,21-/m0/s1
InChIKeyBTVUENFCNHCCNW-QPOFEPKDSA-N
MW394.46 g/mol
LogP1.42
Rot. Bonds6

About [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (PubChem CID 132578871) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
PubChem CID132578871
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
InChIInChI=1S/C21H30O7/c1-6-12(2)18(24)20(4,25)8-7-15-9-14-10-17(23)21(5,26)19(28-13(3)22)16(14)11-27-15/h7-10,12,16,18-19,24-26H,6,11H2,1-5H3/b8-7+/t12-,16-,18+,19+,20+,21-/m0/s1
InChIKeyBTVUENFCNHCCNW-QPOFEPKDSA-N
XLogP1.42
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The IUPAC name of [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (CID 132578871) is [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate.
What is the SMILES notation for [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The canonical SMILES for [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate is CC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1.
What is the InChIKey of [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The InChIKey is BTVUENFCNHCCNW-QPOFEPKDSA-N. The full InChI is InChI=1S/C21H30O7/c1-6-12(2)18(24)20(4,25)8-7-15-9-14-10-17(23)21(5,26)19(28-13(3)22)16(14)11-27-15/h7-10,12,16,18-19,24-26H,6,11H2,1-5H3/b8-7+/t12-,16-,18+,19+,20+,21-/m0/s1.
What are the key properties of [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate has a molecular weight of 394.46 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate is sourced from PubChem (CID 132578871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).