(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione

C14H19NO6 — CID 14679102

IUPAC(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
SMILESCO[C@H]1OC2=CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H19NO6/c1-18-10-9-7(21-14(20-3)11(10)19-2)5-4-6-8(9)13(17)15-12(6)16/h5-6,8-11,14H,4H2,1-3H3,(H,15,16,17)/t6-,8-,9+,10+,11-,14+/m1/s1
InChIKeyLGMIQAXRAGJNDD-GTEORMDDSA-N
MW297.31 g/mol
LogP-0.19
Rot. Bonds3

About (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione

(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (PubChem CID 14679102) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
PubChem CID14679102
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
SMILESCO[C@H]1OC2=CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H19NO6/c1-18-10-9-7(21-14(20-3)11(10)19-2)5-4-6-8(9)13(17)15-12(6)16/h5-6,8-11,14H,4H2,1-3H3,(H,15,16,17)/t6-,8-,9+,10+,11-,14+/m1/s1
InChIKeyLGMIQAXRAGJNDD-GTEORMDDSA-N
XLogP-0.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (CID 14679102) is (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione is CO[C@H]1OC2=CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@H](OC)[C@H]1OC.
What is the InChIKey of (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The InChIKey is LGMIQAXRAGJNDD-GTEORMDDSA-N. The full InChI is InChI=1S/C14H19NO6/c1-18-10-9-7(21-14(20-3)11(10)19-2)5-4-6-8(9)13(17)15-12(6)16/h5-6,8-11,14H,4H2,1-3H3,(H,15,16,17)/t6-,8-,9+,10+,11-,14+/m1/s1.
What are the key properties of (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
(3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8R,9S,9aS,9bS)-7,8,9-trimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 14679102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).