(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one

C28H48O3 — CID 131769847

IUPAC(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
SMILESCC1=C(C)[C@]2(O)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O
InChIInChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1
InChIKeyCSHBKBJSGSRKLB-MPPVQRIUSA-N
MW432.69 g/mol
LogP7.53
Rot. Bonds12

About (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one

(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one (PubChem CID 131769847) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
PubChem CID131769847
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
SMILESCC1=C(C)[C@]2(O)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O
InChIInChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1
InChIKeyCSHBKBJSGSRKLB-MPPVQRIUSA-N
XLogP7.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one with MolForge

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Related Compounds

alpha-Tocotrienoxyl radical
CID 131769849
8a-Hydroperoxy-tocopherone
CID 3035721
8-Hydroperoxytocopherone
CID 128765
8a-Hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-one
CID 59583917
(2R)-8a-hydroxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 12444435
(2R)-8a-methoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 58771203
(E)-14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradec-3-en-2-one
CID 71080561
8a-Hydroperoxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-one;ethene
CID 141825931
DL-9-hydroxy-alpha-Tocopherone
CID 12444434
(2R,8aS)-8a-hydroperoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 13831412
(2R,8aR)-8a-hydroperoxy-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one
CID 13831413
8a-Methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 14058462

Frequently Asked Questions

What is the IUPAC name of (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The IUPAC name of (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one (CID 131769847) is (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one.
What is the SMILES notation for (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The canonical SMILES for (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one is CC1=C(C)[C@]2(O)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC2=CC1=O.
What is the InChIKey of (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
The InChIKey is CSHBKBJSGSRKLB-MPPVQRIUSA-N. The full InChI is InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1.
What are the key properties of (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one?
(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one has a molecular weight of 432.69 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one is sourced from PubChem (CID 131769847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).