(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione

C18H22O7 — CID 10405591

IUPAC(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
SMILESCC(C)OC1=C(OC(C)C)C(=O)C2=C(C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]21
InChIInChI=1S/C18H22O7/c1-7(2)22-17-14(20)12-9(5)24-10-6-11(19)25-16(10)13(12)15(21)18(17)23-8(3)4/h7-10,16H,6H2,1-5H3/t9-,10-,16+/m0/s1
InChIKeyJSJBLFWLPASWQQ-XQJJYNOISA-N
MW350.37 g/mol
LogP1.60
Rot. Bonds4

About (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione

(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione (PubChem CID 10405591) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione.

Molecular Properties

Compound Name(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
PubChem CID10405591
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
SMILESCC(C)OC1=C(OC(C)C)C(=O)C2=C(C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]21
InChIInChI=1S/C18H22O7/c1-7(2)22-17-14(20)12-9(5)24-10-6-11(19)25-16(10)13(12)15(21)18(17)23-8(3)4/h7-10,16H,6H2,1-5H3/t9-,10-,16+/m0/s1
InChIKeyJSJBLFWLPASWQQ-XQJJYNOISA-N
XLogP1.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The IUPAC name of (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione (CID 10405591) is (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione.
What is the SMILES notation for (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The canonical SMILES for (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione is CC(C)OC1=C(OC(C)C)C(=O)C2=C(C1=O)[C@H](C)O[C@H]1CC(=O)O[C@@H]21.
What is the InChIKey of (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
The InChIKey is JSJBLFWLPASWQQ-XQJJYNOISA-N. The full InChI is InChI=1S/C18H22O7/c1-7(2)22-17-14(20)12-9(5)24-10-6-11(19)25-16(10)13(12)15(21)18(17)23-8(3)4/h7-10,16H,6H2,1-5H3/t9-,10-,16+/m0/s1.
What are the key properties of (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione?
(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione has a molecular weight of 350.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione is sourced from PubChem (CID 10405591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).