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

C21H29NO6 — CID 23834828

IUPAC(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-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)C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O
InChIInChI=1S/C21H29NO6/c1-4-7-22-19(24)13-8-14(11(2)3)21(26)15(18(13)20(22)25)9-17(28-21)16-6-5-12(10-23)27-16/h5-6,11,13-15,17-18,23,26H,4,7-10H2,1-3H3/t13-,14+,15-,17-,18-,21+/m0/s1
InChIKeyOZLHSUFULAYREW-CWKNFWASSA-N
MW391.46 g/mol
LogP2.23
Rot. Bonds5

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

(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23834828) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23834828
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-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)C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O
InChIInChI=1S/C21H29NO6/c1-4-7-22-19(24)13-8-14(11(2)3)21(26)15(18(13)20(22)25)9-17(28-21)16-6-5-12(10-23)27-16/h5-6,11,13-15,17-18,23,26H,4,7-10H2,1-3H3/t13-,14+,15-,17-,18-,21+/m0/s1
InChIKeyOZLHSUFULAYREW-CWKNFWASSA-N
XLogP2.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-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,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23834828) is (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-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,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-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)C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O.
What is the InChIKey of (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is OZLHSUFULAYREW-CWKNFWASSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-7-22-19(24)13-8-14(11(2)3)21(26)15(18(13)20(22)25)9-17(28-21)16-6-5-12(10-23)27-16/h5-6,11,13-15,17-18,23,26H,4,7-10H2,1-3H3/t13-,14+,15-,17-,18-,21+/m0/s1.
What are the key properties of (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 391.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23834828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).