(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione

C14H20O5 — CID 139584738

IUPAC(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione
SMILESCCCCCC[C@@H]1OC(=O)C2C(OC)=CC(=O)OC21
InChIInChI=1S/C14H20O5/c1-3-4-5-6-7-9-13-12(14(16)18-9)10(17-2)8-11(15)19-13/h8-9,12-13H,3-7H2,1-2H3/t9-,12?,13?/m0/s1
InChIKeyYYPLKOPBIWJWCE-ALXWSUNGSA-N
MW268.31 g/mol
LogP1.95
Rot. Bonds6

About (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione

(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione (PubChem CID 139584738) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione.

Molecular Properties

Compound Name(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione
PubChem CID139584738
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione
SMILESCCCCCC[C@@H]1OC(=O)C2C(OC)=CC(=O)OC21
InChIInChI=1S/C14H20O5/c1-3-4-5-6-7-9-13-12(14(16)18-9)10(17-2)8-11(15)19-13/h8-9,12-13H,3-7H2,1-2H3/t9-,12?,13?/m0/s1
InChIKeyYYPLKOPBIWJWCE-ALXWSUNGSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione?
The IUPAC name of (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione (CID 139584738) is (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione.
What is the SMILES notation for (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione?
The canonical SMILES for (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione is CCCCCC[C@@H]1OC(=O)C2C(OC)=CC(=O)OC21.
What is the InChIKey of (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione?
The InChIKey is YYPLKOPBIWJWCE-ALXWSUNGSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-6-7-9-13-12(14(16)18-9)10(17-2)8-11(15)19-13/h8-9,12-13H,3-7H2,1-2H3/t9-,12?,13?/m0/s1.
What are the key properties of (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione?
(7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione has a molecular weight of 268.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione is sourced from PubChem (CID 139584738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).