[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate

C30H48O17 — CID 162813871

About [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate

[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 162813871) has the molecular formula C30H48O17 and a molecular weight of 680.70 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate
• PubChem CID: 162813871
• Molecular Formula: C30H48O17
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.29
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC2CC(C3OC4CC(O)CC(O)C4CC3O)CC(O)C2O)[C@@H](OC(=O)C2CC(O)C(O)C(O)C2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H48O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-3-16(34)23(38)17(35)4-12)30(46-22)45-21-5-11(2-18(36)24(21)39)27-19(37)8-14-15(33)6-13(32)7-20(14)44-27/h11-28,30,32-41H,2-9H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23?,24?,25-,26+,27?,28-,30-/m0/s1
• InChIKey: NJPWRTDHZSAHKT-PMIBWVGPSA-N
• XLogP: -4.43
• TPSA: 282.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate?

The IUPAC name of [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate (CID 162813871) is [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate is CC(=O)OC[C@@H]1O[C@H](OC2CC(C3OC4CC(O)CC(O)C4CC3O)CC(O)C2O)[C@@H](OC(=O)C2CC(O)C(O)C(O)C2)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate?

The InChIKey is NJPWRTDHZSAHKT-PMIBWVGPSA-N. The full InChI is InChI=1S/C30H48O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-3-16(34)23(38)17(35)4-12)30(46-22)45-21-5-11(2-18(36)24(21)39)27-19(37)8-14-15(33)6-13(32)7-20(14)44-27/h11-28,30,32-41H,2-9H2,1H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23?,24?,25-,26+,27?,28-,30-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate?

[(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 680.70 g/mol, XLogP of -4.43, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-5-(3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)cyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 162813871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).