(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

C18H22O5 — CID 139589599

IUPAC(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC[C@H]3[C@H]12
InChIInChI=1S/C18H22O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-7,9,12,14-15H,5,8H2,1-4H3/t9-,12+,14-,15+,18-/m0/s1
InChIKeyRULUWZZSXPWTCW-XENVASCMSA-N
MW318.37 g/mol
LogP2.21
Rot. Bonds3

About (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 139589599) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID139589599
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
SMILESCC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC[C@H]3[C@H]12
InChIInChI=1S/C18H22O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-7,9,12,14-15H,5,8H2,1-4H3/t9-,12+,14-,15+,18-/m0/s1
InChIKeyRULUWZZSXPWTCW-XENVASCMSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione (CID 139589599) is (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione is CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC[C@H]3[C@H]12.
What is the InChIKey of (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is RULUWZZSXPWTCW-XENVASCMSA-N. The full InChI is InChI=1S/C18H22O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-7,9,12,14-15H,5,8H2,1-4H3/t9-,12+,14-,15+,18-/m0/s1.
What are the key properties of (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 318.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,9aR,9bS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 139589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).