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

C30H52O3 — CID 58771203

IUPAC(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
SMILESCOC12O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3/t22-,23-,29-,30?/m1/s1
InChIKeyFZNSXHRTGGQIQH-OSUKZPAXSA-N
MW460.74 g/mol
LogP8.57
Rot. Bonds13

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

(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one (PubChem CID 58771203) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
PubChem CID58771203
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
SMILESCOC12O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C
InChIInChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3/t22-,23-,29-,30?/m1/s1
InChIKeyFZNSXHRTGGQIQH-OSUKZPAXSA-N
XLogP8.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The IUPAC name of (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one (CID 58771203) is (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one.
What is the SMILES notation for (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The canonical SMILES for (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one is COC12O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC1=C(C)C(=O)C(C)=C2C.
What is the InChIKey of (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The InChIKey is FZNSXHRTGGQIQH-OSUKZPAXSA-N. The full InChI is InChI=1S/C30H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-29(8)20-18-27-25(6)28(31)24(5)26(7)30(27,32-9)33-29/h21-23H,10-20H2,1-9H3/t22-,23-,29-,30?/m1/s1.
What are the key properties of (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one has a molecular weight of 460.74 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one is sourced from PubChem (CID 58771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).