(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

C22H32O4 — CID 132500382

IUPAC(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
SMILESC/C=C/CCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-21-18(16-20(23)26-19)15-17(2)25-22(21)24/h3-4,16-17H,5-15H2,1-2H3/b4-3+/t17-/m0/s1
InChIKeyGDPLHYVNEPCEPF-IDOMTICXSA-N
MW360.49 g/mol
LogP5.37
Rot. Bonds11

About (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione (PubChem CID 132500382) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione.

Molecular Properties

Compound Name(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
PubChem CID132500382
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
SMILESC/C=C/CCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-21-18(16-20(23)26-19)15-17(2)25-22(21)24/h3-4,16-17H,5-15H2,1-2H3/b4-3+/t17-/m0/s1
InChIKeyGDPLHYVNEPCEPF-IDOMTICXSA-N
XLogP5.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-2-octyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431107
(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
CID 132580329
2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 163027578
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
Ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate
CID 11370572
2-Octyl-2,6,7,8-tetrahydrochromen-5-one
CID 134967488
Ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
CID 164685926
Diethyl 2,9-bis[(4-oxocyclohexa-1,5-dien-1-yl)methylidene]decanedioate
CID 67732818
4-Methyl-5-(oxan-2-yl)-3-propylpyran-2-one
CID 67811651
4-(Oxan-2-ylmethyl)-3-propylpyran-2-one
CID 67811654
[4-[(E)-3-butan-2-yloxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]cyclohexa-1,3-diene-1-carboxylate
CID 68152438
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,3-dien-1-yl] 4-[1-(4-methylidene-5-oxooxolan-2-yl)pentoxy]cyclohexa-1,3-diene-1-carboxylate
CID 68152445

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The IUPAC name of (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione (CID 132500382) is (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione.
What is the SMILES notation for (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The canonical SMILES for (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione is C/C=C/CCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2.
What is the InChIKey of (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The InChIKey is GDPLHYVNEPCEPF-IDOMTICXSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-21-18(16-20(23)26-19)15-17(2)25-22(21)24/h3-4,16-17H,5-15H2,1-2H3/b4-3+/t17-/m0/s1.
What are the key properties of (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione has a molecular weight of 360.49 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione is sourced from PubChem (CID 132500382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).