(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile

C28H45NO — CID 138534201

IUPAC(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile
SMILESCc1cc(C#N)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C28H45NO/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-16-28(6)17-15-26-19-25(20-29)18-24(5)27(26)30-28/h18-19,21-23H,7-17H2,1-6H3/t22-,23-,28-/m1/s1
InChIKeyGHKHLBOVQPBVAP-MVOZIGHISA-N
MW411.67 g/mol
LogP8.39
Rot. Bonds12

About (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile

(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 138534201) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile
PubChem CID138534201
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile
SMILESCc1cc(C#N)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C28H45NO/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-16-28(6)17-15-26-19-25(20-29)18-24(5)27(26)30-28/h18-19,21-23H,7-17H2,1-6H3/t22-,23-,28-/m1/s1
InChIKeyGHKHLBOVQPBVAP-MVOZIGHISA-N
XLogP8.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile with MolForge

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Related Compounds

2-[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71560701
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
ethane;prop-1-ene;2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 155713412
(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101108778
(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24862380
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]methyl acetate
CID 101108771
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
N,N-dimethyl-2-[[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetamide
CID 10128316

Frequently Asked Questions

What is the IUPAC name of (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile (CID 138534201) is (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile is Cc1cc(C#N)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.
What is the InChIKey of (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is GHKHLBOVQPBVAP-MVOZIGHISA-N. The full InChI is InChI=1S/C28H45NO/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-16-28(6)17-15-26-19-25(20-29)18-24(5)27(26)30-28/h18-19,21-23H,7-17H2,1-6H3/t22-,23-,28-/m1/s1.
What are the key properties of (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile?
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 411.67 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 138534201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).