1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione

C26H34O8 — CID 20631067

IUPAC1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H34O8/c1-25(2,13-19-11-21(29)23(31)15-33-19)9-7-17(27)5-6-18(28)8-10-26(3,4)14-20-12-22(30)24(32)16-34-20/h11-12,15-16,31-32H,5-10,13-14H2,1-4H3
InChIKeyYTJLJEZAOFMPIK-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.32
Rot. Bonds13

About 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione

1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione (PubChem CID 20631067) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione.

Molecular Properties

Compound Name1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
PubChem CID20631067
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H34O8/c1-25(2,13-19-11-21(29)23(31)15-33-19)9-7-17(27)5-6-18(28)8-10-26(3,4)14-20-12-22(30)24(32)16-34-20/h11-12,15-16,31-32H,5-10,13-14H2,1-4H3
InChIKeyYTJLJEZAOFMPIK-UHFFFAOYSA-N
XLogP4.32
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-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
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
Ardisiaquinone A
CID 6436493
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
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
Hydroxydietrichequinone
CID 6442640
2,5-dihydroxy-3-[(Z)-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 10482057
2,5-dihydroxy-3-[(E)-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 6439904
(6S)-6-hydroxy-3-[(3E,6E,16E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,6,16-trienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11987683
2,12-Bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione
CID 10204844

Frequently Asked Questions

What is the IUPAC name of 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The IUPAC name of 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione (CID 20631067) is 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione.
What is the SMILES notation for 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The canonical SMILES for 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione is CC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The InChIKey is YTJLJEZAOFMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-25(2,13-19-11-21(29)23(31)15-33-19)9-7-17(27)5-6-18(28)8-10-26(3,4)14-20-12-22(30)24(32)16-34-20/h11-12,15-16,31-32H,5-10,13-14H2,1-4H3.
What are the key properties of 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione has a molecular weight of 474.55 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione is sourced from PubChem (CID 20631067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).