3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C29H50O4 — CID 14753697

IUPAC3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-27(6,32)19-17-24-23(5)25(30)28(7)29(8,33-28)26(24)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1
InChIKeyXKMXNXGDIBTSKJ-KUKSGFQZSA-N
MW462.72 g/mol
LogP6.97
Rot. Bonds15

About 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 14753697) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID14753697
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O
InChIInChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-27(6,32)19-17-24-23(5)25(30)28(7)29(8,33-28)26(24)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1
InChIKeyXKMXNXGDIBTSKJ-KUKSGFQZSA-N
XLogP6.97
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione with MolForge

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Related Compounds

2-[(6R,10R)-3-hydroxy-3,6,10,14-tetramethylpentadecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 166512070
2-[(6R)-3-hydroxy-3,6,10-trimethylundecyl]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 156675481
2-bromo-3-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 53473540
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol;2,3,5-trimethyl-6-[(7R,11R)-3,7,11,15-tetramethylhexadecyl]cyclohexa-2,5-diene-1,4-dione
CID 157055497
2-[(6E,10E)-3-hydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 54591644
4a-hydroperoxy-1a,3,4,6-tetramethyl-6-(4,8,12-trimethyltridecyl)-7,8-dihydrooxireno[2,3-e]chromen-2-one
CID 3081753
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 24751760
6-hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 163043564
2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10-dienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67131572
2-hydroxy-2,6,10,14-tetramethylpentadecanenitrile
CID 3268041
2-(3,15-dimethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 143363576
[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
CID 126961139

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 14753697) is 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)C2(C)OC2(C)C1=O.
What is the InChIKey of 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is XKMXNXGDIBTSKJ-KUKSGFQZSA-N. The full InChI is InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-27(6,32)19-17-24-23(5)25(30)28(7)29(8,33-28)26(24)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28?,29?/m1/s1.
What are the key properties of 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 462.72 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-1,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 14753697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).