(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid

C28H46O4 — CID 53481463

IUPAC(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
SMILESCc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)CC2
InChIInChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1
InChIKeyWPZHQZIUOXUCOK-PXUFRVCMSA-N
MW446.67 g/mol
LogP7.60
Rot. Bonds13

About (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid

(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid (PubChem CID 53481463) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid.

Molecular Properties

Compound Name(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
PubChem CID53481463
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
SMILESCc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)CC2
InChIInChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1
InChIKeyWPZHQZIUOXUCOK-PXUFRVCMSA-N
XLogP7.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 14985
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CID 92094
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CID 2116
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CID 14986
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CID 92729
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CID 20353
CID 20353
CID 86472
CID 86472
CID 5282350
CID 5282350
CID 5282349
CID 5282349
CID 2117
CID 2117
CID 5282347
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CID 40634
CID 40634

Frequently Asked Questions

What is the IUPAC name of (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The IUPAC name of (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid (CID 53481463) is (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid.
What is the SMILES notation for (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The canonical SMILES for (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid is Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)CC2.
What is the InChIKey of (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The InChIKey is WPZHQZIUOXUCOK-PXUFRVCMSA-N. The full InChI is InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1.
What are the key properties of (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid is sourced from PubChem (CID 53481463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).