(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C22H32O9 — CID 86300427

IUPAC(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCCCC(CC)COc1cc2c(c(O)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C22H32O9/c1-4-6-7-11(5-2)10-29-13-8-12-15(17(25)19(13)28-3)20-21(31-22(12)27)18(26)16(24)14(9-23)30-20/h8,11,14,16,18,20-21,23-26H,4-7,9-10H2,1-3H3/t11?,14-,16-,18+,20+,21-/m1/s1
InChIKeyIJOMBZRLHWXNAV-PKBMZPOKSA-N
MW440.49 g/mol
LogP1.69
Rot. Bonds9

About (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 86300427) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID86300427
Molecular FormulaC22H32O9
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCCCCC(CC)COc1cc2c(c(O)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C22H32O9/c1-4-6-7-11(5-2)10-29-13-8-12-15(17(25)19(13)28-3)20-21(31-22(12)27)18(26)16(24)14(9-23)30-20/h8,11,14,16,18,20-21,23-26H,4-7,9-10H2,1-3H3/t11?,14-,16-,18+,20+,21-/m1/s1
InChIKeyIJOMBZRLHWXNAV-PKBMZPOKSA-N
XLogP1.69
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162913795
(4S,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 16758047
(2R,3R,4R,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 92843974
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane
CID 163537747
(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162852263
[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate
CID 101261669
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 122369860
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 123132605
(2S)-1-[[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]methyl]pyrrolidine-2-carboxylic acid
CID 118711326

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 86300427) is (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is CCCCC(CC)COc1cc2c(c(O)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is IJOMBZRLHWXNAV-PKBMZPOKSA-N. The full InChI is InChI=1S/C22H32O9/c1-4-6-7-11(5-2)10-29-13-8-12-15(17(25)19(13)28-3)20-21(31-22(12)27)18(26)16(24)14(9-23)30-20/h8,11,14,16,18,20-21,23-26H,4-7,9-10H2,1-3H3/t11?,14-,16-,18+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 440.49 g/mol, XLogP of 1.69, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 86300427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).