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

C21H29ClO7 — CID 170990409

IUPAC[(7R,8R,8aS)-5-chloro-3-[(3S,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=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1
InChIInChI=1S/C21H29ClO7/c1-6-11(2)17(24)20(4,26)8-7-13-9-14-15(10-28-13)19(29-12(3)23)21(5,27)18(25)16(14)22/h7-9,11,15,17,19,24,26-27H,6,10H2,1-5H3/t11-,15+,17+,19+,20-,21-/m0/s1
InChIKeyBPFKUKMOOOUEPT-HUBDVXQZSA-N
MW428.91 g/mol
LogP1.99
Rot. Bonds6

About [(7R,8R,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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 170990409) has the molecular formula C21H29ClO7 and a molecular weight of 428.91 g/mol. Its IUPAC name is [(7R,8R,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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 CID170990409
Molecular FormulaC21H29ClO7
Molecular Weight428.91 g/mol
Exact Mass428.16
IUPAC Name[(7R,8R,8aS)-5-chloro-3-[(3S,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=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1
InChIInChI=1S/C21H29ClO7/c1-6-11(2)17(24)20(4,26)8-7-13-9-14-15(10-28-13)19(29-12(3)23)21(5,27)18(25)16(14)22/h7-9,11,15,17,19,24,26-27H,6,10H2,1-5H3/t11-,15+,17+,19+,20-,21-/m0/s1
InChIKeyBPFKUKMOOOUEPT-HUBDVXQZSA-N
XLogP1.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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 170990409) is [(7R,8R,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1.
What is the InChIKey of [(7R,8R,8aS)-5-chloro-3-[(3S,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 BPFKUKMOOOUEPT-HUBDVXQZSA-N. The full InChI is InChI=1S/C21H29ClO7/c1-6-11(2)17(24)20(4,26)8-7-13-9-14-15(10-28-13)19(29-12(3)23)21(5,27)18(25)16(14)22/h7-9,11,15,17,19,24,26-27H,6,10H2,1-5H3/t11-,15+,17+,19+,20-,21-/m0/s1.
What are the key properties of [(7R,8R,8aS)-5-chloro-3-[(3S,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,8aS)-5-chloro-3-[(3S,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 428.91 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,8aS)-5-chloro-3-[(3S,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 170990409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).