2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol

C27H44O2 — CID 102106996

IUPAC2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol
SMILESCc1cc(O)cc2c1OC(C)(CC(C)CCCCCC(C)CCCC(C)C)C=C2
InChIInChI=1S/C27H44O2/c1-20(2)11-10-14-21(3)12-8-7-9-13-22(4)19-27(6)16-15-24-18-25(28)17-23(5)26(24)29-27/h15-18,20-22,28H,7-14,19H2,1-6H3
InChIKeyWRPXDAKUTWXTLC-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.30
Rot. Bonds12

About 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol

2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol (PubChem CID 102106996) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol.

Molecular Properties

Compound Name2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol
PubChem CID102106996
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol
SMILESCc1cc(O)cc2c1OC(C)(CC(C)CCCCCC(C)CCCC(C)C)C=C2
InChIInChI=1S/C27H44O2/c1-20(2)11-10-14-21(3)12-8-7-9-13-22(4)19-27(6)16-15-24-18-25(28)17-23(5)26(24)29-27/h15-18,20-22,28H,7-14,19H2,1-6H3
InChIKeyWRPXDAKUTWXTLC-UHFFFAOYSA-N
XLogP8.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethyl-2-(4,8,11-trimethyldodecyl)chromen-6-ol
CID 11234568
(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 101360006
(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
CID 146544625
(2R)-2,5,7-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
CID 146501230
2-[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl]acetic acid
CID 175052993
(2Z,6Z)-2-[(3R)-3-chloro-4-methylpent-4-enyl]-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methylnona-2,6-dienoic acid
CID 163185030
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chromen-6-yl] acetate
CID 11178902
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
4-(6,10,14-trimethylpentadecyl)phenol
CID 152684433
2,8-dimethyl-3,4-dihydro-2H-chromen-6-ol;2,6,10-trimethyltridecane
CID 167473790
[2,5-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]benzo[h]chromen-6-yl] acetate
CID 171379932
actinium;2,5,7,8-tetramethyl-2-[(E)-4,6,8,12-tetramethyltridec-3-enyl]chromen-6-ol
CID 20767068

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol?
The IUPAC name of 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol (CID 102106996) is 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol.
What is the SMILES notation for 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol?
The canonical SMILES for 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol is Cc1cc(O)cc2c1OC(C)(CC(C)CCCCCC(C)CCCC(C)C)C=C2.
What is the InChIKey of 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol?
The InChIKey is WRPXDAKUTWXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-20(2)11-10-14-21(3)12-8-7-9-13-22(4)19-27(6)16-15-24-18-25(28)17-23(5)26(24)29-27/h15-18,20-22,28H,7-14,19H2,1-6H3.
What are the key properties of 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol?
2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol has a molecular weight of 400.65 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-2-(2,8,12-trimethyltridecyl)chromen-6-ol is sourced from PubChem (CID 102106996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).