(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

C19H28O6 — CID 38350096

IUPAC(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@@H](C)[C@H](O)[C@@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14-,16+,17+,18+,19-/m1/s1
InChIKeyZMOXNUGOJSHBRR-RTWUTKLTSA-N
MW352.43 g/mol
LogP0.85
Rot. Bonds5

About (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 38350096) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID38350096
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@@H](C)[C@H](O)[C@@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14-,16+,17+,18+,19-/m1/s1
InChIKeyZMOXNUGOJSHBRR-RTWUTKLTSA-N
XLogP0.85
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 38350096) is (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is CC[C@@H](C)[C@H](O)[C@@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1.
What is the InChIKey of (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is ZMOXNUGOJSHBRR-RTWUTKLTSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14-,16+,17+,18+,19-/m1/s1.
What are the key properties of (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
(7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 352.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,8aS)-3-[(E,3S,4S,5R)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 38350096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).