3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one

C20H29NO5 — CID 170502797

IUPAC3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H29NO5/c1-11(2)4-5-15-6-12(3)18(20(25)26-15)19(24)21-9-13-7-16(22)17(23)8-14(13)10-21/h6,11,13-14,16-17,22-23H,4-5,7-10H2,1-3H3/t13-,14+,16-,17-/m0/s1
InChIKeyKOEJPONREDQRES-FSDCSDTHSA-N
MW363.45 g/mol
LogP1.74
Rot. Bonds4

About 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one

3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 170502797) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
PubChem CID170502797
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H29NO5/c1-11(2)4-5-15-6-12(3)18(20(25)26-15)19(24)21-9-13-7-16(22)17(23)8-14(13)10-21/h6,11,13-14,16-17,22-23H,4-5,7-10H2,1-3H3/t13-,14+,16-,17-/m0/s1
InChIKeyKOEJPONREDQRES-FSDCSDTHSA-N
XLogP1.74
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (CID 170502797) is 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The InChIKey is KOEJPONREDQRES-FSDCSDTHSA-N. The full InChI is InChI=1S/C20H29NO5/c1-11(2)4-5-15-6-12(3)18(20(25)26-15)19(24)21-9-13-7-16(22)17(23)8-14(13)10-21/h6,11,13-14,16-17,22-23H,4-5,7-10H2,1-3H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 363.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 170502797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).