(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one

C29H49O2+ — CID 101353438

IUPAC(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one
SMILESCC1=C(C)C2=[O+][C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC2=C(C)C1=O
InChIInChI=1S/C29H49O2/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/h20-22H,9-19H2,1-8H3/q+1/t21-,22-,29-/m1/s1
InChIKeyYIDNSBWMUKAXLD-IEOSBIPESA-N
MW429.71 g/mol
LogP8.32
Rot. Bonds12

About (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one (PubChem CID 101353438) has the molecular formula C29H49O2+ and a molecular weight of 429.71 g/mol. Its IUPAC name is (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one.

Molecular Properties

Compound Name(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one
PubChem CID101353438
Molecular FormulaC29H49O2+
Molecular Weight429.71 g/mol
Exact Mass429.37
IUPAC Name(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one
SMILESCC1=C(C)C2=[O+][C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC2=C(C)C1=O
InChIInChI=1S/C29H49O2/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/h20-22H,9-19H2,1-8H3/q+1/t21-,22-,29-/m1/s1
InChIKeyYIDNSBWMUKAXLD-IEOSBIPESA-N
XLogP8.32
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.71
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one?
The IUPAC name of (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one (CID 101353438) is (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one.
What is the SMILES notation for (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one?
The canonical SMILES for (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one is CC1=C(C)C2=[O+][C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC2=C(C)C1=O.
What is the InChIKey of (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one?
The InChIKey is YIDNSBWMUKAXLD-IEOSBIPESA-N. The full InChI is InChI=1S/C29H49O2/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/h20-22H,9-19H2,1-8H3/q+1/t21-,22-,29-/m1/s1.
What are the key properties of (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one?
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one has a molecular weight of 429.71 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-1-ium-6-one is sourced from PubChem (CID 101353438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).