(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

C14H16O9 — CID 162913795

IUPAC(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
SMILESCOc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10-,12+,13+/m0/s1
InChIKeyYWJXCIXBAKGUKZ-COQNSWBISA-N
MW328.27 g/mol
LogP-1.20
Rot. Bonds2

About (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

(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 (PubChem CID 162913795) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162913795
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name(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
SMILESCOc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10-,12+,13+/m0/s1
InChIKeyYWJXCIXBAKGUKZ-COQNSWBISA-N
XLogP-1.20
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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)-3,4,8,10-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
(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
(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
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
(2R,3S,4S)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(3-phenylpyrrolidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 90489206
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 96544873
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(O)cc2c(c1O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (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?
The InChIKey is YWJXCIXBAKGUKZ-COQNSWBISA-N. The full InChI is InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10-,12+,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.27 g/mol, XLogP of -1.20, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162913795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).