2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

C24H34O5 — CID 10024065

IUPAC2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIInChI=1S/C24H34O5/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-21(28-23(19)26)20-15-22(25)29-24(20)27/h7,9,11,13,15,21,23-24,26-27H,5-6,8,10,12,14H2,1-4H3/b17-9+,18-11+
InChIKeyFIVWLOUIQSKMNV-XURGJTJWSA-N
MW402.53 g/mol
LogP4.63
Rot. Bonds9

About 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (PubChem CID 10024065) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
PubChem CID10024065
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O
InChIInChI=1S/C24H34O5/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-21(28-23(19)26)20-15-22(25)29-24(20)27/h7,9,11,13,15,21,23-24,26-27H,5-6,8,10,12,14H2,1-4H3/b17-9+,18-11+
InChIKeyFIVWLOUIQSKMNV-XURGJTJWSA-N
XLogP4.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (CID 10024065) is 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=CCC(C2=CC(=O)OC2O)OC1O.
What is the InChIKey of 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The InChIKey is FIVWLOUIQSKMNV-XURGJTJWSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-19-13-14-21(28-23(19)26)20-15-22(25)29-24(20)27/h7,9,11,13,15,21,23-24,26-27H,5-6,8,10,12,14H2,1-4H3/b17-9+,18-11+.
What are the key properties of 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one has a molecular weight of 402.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[6-hydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 10024065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).