(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione

C21H24O6 — CID 132937868

IUPAC(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
SMILESCC[C@@]1(C)C(=O)C[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O
InChIInChI=1S/C21H24O6/c1-7-21(6)14(22)8-13(15-17(23)9(2)11(4)26-19(15)21)16-18(24)10(3)12(5)27-20(16)25/h13,24H,7-8H2,1-6H3/t13-,21-/m0/s1
InChIKeyIQOQYVAMVLWEDE-ZSEKCTLFSA-N
MW372.42 g/mol
LogP3.30
Rot. Bonds2

About (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione

(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione (PubChem CID 132937868) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione.

Molecular Properties

Compound Name(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
PubChem CID132937868
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
SMILESCC[C@@]1(C)C(=O)C[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O
InChIInChI=1S/C21H24O6/c1-7-21(6)14(22)8-13(15-17(23)9(2)11(4)26-19(15)21)16-18(24)10(3)12(5)27-20(16)25/h13,24H,7-8H2,1-6H3/t13-,21-/m0/s1
InChIKeyIQOQYVAMVLWEDE-ZSEKCTLFSA-N
XLogP3.30
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
The IUPAC name of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione (CID 132937868) is (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione.
What is the SMILES notation for (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
The canonical SMILES for (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione is CC[C@@]1(C)C(=O)C[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O.
What is the InChIKey of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
The InChIKey is IQOQYVAMVLWEDE-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H24O6/c1-7-21(6)14(22)8-13(15-17(23)9(2)11(4)26-19(15)21)16-18(24)10(3)12(5)27-20(16)25/h13,24H,7-8H2,1-6H3/t13-,21-/m0/s1.
What are the key properties of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione has a molecular weight of 372.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione is sourced from PubChem (CID 132937868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).