(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

C19H24O13 — CID 122369860

About (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

(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 (PubChem CID 122369860) has the molecular formula C19H24O13 and a molecular weight of 460.39 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 122369860
• Molecular Formula: C19H24O13
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.12
• IUPAC Name: (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
• SMILES: COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1OC2=O
• InChI: InChI=1S/C19H24O13/c1-28-15-6(20)2-5-9(12(15)24)16-17(32-18(5)27)13(25)11(23)8(31-16)4-30-19-14(26)10(22)7(21)3-29-19/h2,7-8,10-11,13-14,16-17,19-26H,3-4H2,1H3/t7-,8-,10+,11-,13+,14-,16+,17-,19+/m1/s1
• InChIKey: UVEJWXXTJWRNEM-PDWLKDIOSA-N
• XLogP: -2.74
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1OC2=O.

What is the InChIKey of (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?

The InChIKey is UVEJWXXTJWRNEM-PDWLKDIOSA-N. The full InChI is InChI=1S/C19H24O13/c1-28-15-6(20)2-5-9(12(15)24)16-17(32-18(5)27)13(25)11(23)8(31-16)4-30-19-14(26)10(22)7(21)3-29-19/h2,7-8,10-11,13-14,16-17,19-26H,3-4H2,1H3/t7-,8-,10+,11-,13+,14-,16+,17-,19+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 460.39 g/mol, XLogP of -2.74, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 122369860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).