1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione

C28H38O8 — CID 23431257

IUPAC1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1cocc(O)c1=O)CCc1cc(=O)c(O)co1
InChIInChI=1S/C28H38O8/c1-27(2,11-7-19-16-35-17-25(33)26(19)34)12-8-20(29)5-6-21(30)9-13-28(3,4)14-10-22-15-23(31)24(32)18-36-22/h15-18,32-33H,5-14H2,1-4H3
InChIKeyQWMKUDKHXCETHT-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.10
Rot. Bonds15

About 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione

1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione (PubChem CID 23431257) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione.

Molecular Properties

Compound Name1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione
PubChem CID23431257
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1cocc(O)c1=O)CCc1cc(=O)c(O)co1
InChIInChI=1S/C28H38O8/c1-27(2,11-7-19-16-35-17-25(33)26(19)34)12-8-20(29)5-6-21(30)9-13-28(3,4)14-10-22-15-23(31)24(32)18-36-22/h15-18,32-33H,5-14H2,1-4H3
InChIKeyQWMKUDKHXCETHT-UHFFFAOYSA-N
XLogP5.10
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione with MolForge

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Related Compounds

2-hydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 12305193
Hydropiperone
CID 9997632
3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 127048968
2-Hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 87796
Mamanuthaquinone
CID 495021
Ardisiaquinone A
CID 6436493
Metachromins X
CID 156019138
Ardisiaquinone D
CID 10347303
2-Hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
CID 67882571
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxo-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945145
2,5-Dihydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 146458

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione?
The IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione (CID 23431257) is 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione.
What is the SMILES notation for 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione?
The canonical SMILES for 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione is CC(C)(CCC(=O)CCC(=O)CCC(C)(C)CCc1cocc(O)c1=O)CCc1cc(=O)c(O)co1.
What is the InChIKey of 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione?
The InChIKey is QWMKUDKHXCETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-27(2,11-7-19-16-35-17-25(33)26(19)34)12-8-20(29)5-6-21(30)9-13-28(3,4)14-10-22-15-23(31)24(32)18-36-22/h15-18,32-33H,5-14H2,1-4H3.
What are the key properties of 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione?
1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione has a molecular weight of 502.60 g/mol, XLogP of 5.10, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4-oxopyran-2-yl)-14-(5-hydroxy-4-oxopyran-3-yl)-3,3,12,12-tetramethyltetradecane-6,9-dione is sourced from PubChem (CID 23431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).