(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one

C13H22O4 — CID 10681641

IUPAC(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one
SMILESCCC[C@@H]1C[C@@H]2CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C13H22O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h8-10,12,15-16H,3-7H2,1-2H3/t8-,9-,10-,12+,13+/m1/s1
InChIKeyOERJXVQMSIPUQO-JKKYPKHBSA-N
MW242.31 g/mol
LogP0.89
Rot. Bonds2

About (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one

(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one (PubChem CID 10681641) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one
PubChem CID10681641
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one
SMILESCCC[C@@H]1C[C@@H]2CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1
InChIInChI=1S/C13H22O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h8-10,12,15-16H,3-7H2,1-2H3/t8-,9-,10-,12+,13+/m1/s1
InChIKeyOERJXVQMSIPUQO-JKKYPKHBSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one?
The IUPAC name of (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one (CID 10681641) is (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one.
What is the SMILES notation for (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one?
The canonical SMILES for (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one is CCC[C@@H]1C[C@@H]2CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1.
What is the InChIKey of (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one?
The InChIKey is OERJXVQMSIPUQO-JKKYPKHBSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h8-10,12,15-16H,3-7H2,1-2H3/t8-,9-,10-,12+,13+/m1/s1.
What are the key properties of (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one?
(3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one has a molecular weight of 242.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7R,8S,8aS)-7,8-dihydroxy-7-methyl-3-propyl-3,4,4a,5,8,8a-hexahydro-1H-isochromen-6-one is sourced from PubChem (CID 10681641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).