(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

C21H32O4 — CID 132580329

IUPAC(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
SMILESCCCCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-20-17(15-19(22)25-18)14-16(2)24-21(20)23/h15-16H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyBHPMKXIPBPKCMZ-INIZCTEOSA-N
MW348.48 g/mol
LogP5.20
Rot. Bonds11

About (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione

(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione (PubChem CID 132580329) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione.

Molecular Properties

Compound Name(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
PubChem CID132580329
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
SMILESCCCCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-20-17(15-19(22)25-18)14-16(2)24-21(20)23/h15-16H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyBHPMKXIPBPKCMZ-INIZCTEOSA-N
XLogP5.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The IUPAC name of (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione (CID 132580329) is (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione.
What is the SMILES notation for (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The canonical SMILES for (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione is CCCCCCCCCCCCc1oc(=O)cc2c1C(=O)O[C@@H](C)C2.
What is the InChIKey of (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
The InChIKey is BHPMKXIPBPKCMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-20-17(15-19(22)25-18)14-16(2)24-21(20)23/h15-16H,3-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione?
(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione has a molecular weight of 348.48 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione is sourced from PubChem (CID 132580329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).