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

C22H26O7 — CID 162818707

IUPAC(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
SMILESCC[C@@]1(C)C(=O)C(CO)[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O
InChIInChI=1S/C22H26O7/c1-7-22(6)19(26)13(8-23)14(15-17(24)9(2)11(4)28-20(15)22)16-18(25)10(3)12(5)29-21(16)27/h13-14,23,25H,7-8H2,1-6H3/t13?,14-,22-/m0/s1
InChIKeyBENLGGSSMMCRCK-AZQKXBOTSA-N
MW402.44 g/mol
LogP2.52
Rot. Bonds3

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

(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione (PubChem CID 162818707) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
PubChem CID162818707
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione
SMILESCC[C@@]1(C)C(=O)C(CO)[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O
InChIInChI=1S/C22H26O7/c1-7-22(6)19(26)13(8-23)14(15-17(24)9(2)11(4)28-20(15)22)16-18(25)10(3)12(5)29-21(16)27/h13-14,23,25H,7-8H2,1-6H3/t13?,14-,22-/m0/s1
InChIKeyBENLGGSSMMCRCK-AZQKXBOTSA-N
XLogP2.52
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
CID 11135173
(3R)-3-[(2R,3S,8R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
CID 154496765
(2'R,4R,5R,7aS,11aS)-5-hydroxy-2',8,9,11a-tetramethylspiro[7,7a,10,11-tetrahydro-5H-benzo[i][2]benzoxepine-4,1'-cyclopropane]-1,3,6-trione
CID 118737823
3-[8-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]octanoic acid
CID 13915585
Lecanicillolide
CID 132937868
(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
CID 162993043
methyl (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate
CID 163194411
1-[(4bS,8aS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate
CID 5275229
8a-Ethyl 2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
CID 139064977
methyl 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoate
CID 11027950
3-[5-Hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid
CID 12314665
[8-Hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 13967174

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione (CID 162818707) is (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione is CC[C@@]1(C)C(=O)C(CO)[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)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
The InChIKey is BENLGGSSMMCRCK-AZQKXBOTSA-N. The full InChI is InChI=1S/C22H26O7/c1-7-22(6)19(26)13(8-23)14(15-17(24)9(2)11(4)28-20(15)22)16-18(25)10(3)12(5)29-21(16)27/h13-14,23,25H,7-8H2,1-6H3/t13?,14-,22-/m0/s1.
What are the key properties of (5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione?
(5S,8R)-8-ethyl-5-(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione has a molecular weight of 402.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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)-6-(hydroxymethyl)-2,3,8-trimethyl-5,6-dihydrochromene-4,7-dione is sourced from PubChem (CID 162818707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).