(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C19H25NO6 — CID 23834824

IUPAC(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2[C@H](C[C@H](C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O
InChIInChI=1S/C19H25NO6/c1-3-6-20-17(22)12-7-10(2)19(24)13(16(12)18(20)23)8-15(26-19)14-5-4-11(9-21)25-14/h4-5,10,12-13,15-16,21,24H,3,6-9H2,1-2H3/t10-,12-,13-,15-,16-,19+/m0/s1
InChIKeyOXQIQEJQHQSDIK-BLGKFFEOSA-N
MW363.41 g/mol
LogP1.59
Rot. Bonds4

About (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23834824) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23834824
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2[C@H](C[C@H](C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O
InChIInChI=1S/C19H25NO6/c1-3-6-20-17(22)12-7-10(2)19(24)13(16(12)18(20)23)8-15(26-19)14-5-4-11(9-21)25-14/h4-5,10,12-13,15-16,21,24H,3,6-9H2,1-2H3/t10-,12-,13-,15-,16-,19+/m0/s1
InChIKeyOXQIQEJQHQSDIK-BLGKFFEOSA-N
XLogP1.59
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23834824) is (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CCCN1C(=O)[C@H]2[C@H](C[C@H](C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O.
What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is OXQIQEJQHQSDIK-BLGKFFEOSA-N. The full InChI is InChI=1S/C19H25NO6/c1-3-6-20-17(22)12-7-10(2)19(24)13(16(12)18(20)23)8-15(26-19)14-5-4-11(9-21)25-14/h4-5,10,12-13,15-16,21,24H,3,6-9H2,1-2H3/t10-,12-,13-,15-,16-,19+/m0/s1.
What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 363.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).