(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride

C29H51ClO2 — CID 141451505

IUPAC(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2.Cl
InChIInChI=1S/C29H50O2.ClH/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;/h20-22,30H,9-19H2,1-8H3;1H/t21-,22+,29-;/m0./s1
InChIKeyYWIGDNYQEOWTAH-LITZLKRQSA-N
MW467.18 g/mol
LogP9.26
Rot. Bonds12

About (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride

(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride (PubChem CID 141451505) has the molecular formula C29H51ClO2 and a molecular weight of 467.18 g/mol. Its IUPAC name is (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
PubChem CID141451505
Molecular FormulaC29H51ClO2
Molecular Weight467.18 g/mol
Exact Mass466.36
IUPAC Name(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2.Cl
InChIInChI=1S/C29H50O2.ClH/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;/h20-22,30H,9-19H2,1-8H3;1H/t21-,22+,29-;/m0./s1
InChIKeyYWIGDNYQEOWTAH-LITZLKRQSA-N
XLogP9.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.18
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride?
The IUPAC name of (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride (CID 141451505) is (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride.
What is the SMILES notation for (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride?
The canonical SMILES for (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride is Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2.Cl.
What is the InChIKey of (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride?
The InChIKey is YWIGDNYQEOWTAH-LITZLKRQSA-N. The full InChI is InChI=1S/C29H50O2.ClH/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;/h20-22,30H,9-19H2,1-8H3;1H/t21-,22+,29-;/m0./s1.
What are the key properties of (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride?
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride has a molecular weight of 467.18 g/mol, XLogP of 9.26, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride is sourced from PubChem (CID 141451505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).