[(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate

C39H64O20 — CID 162929837

About [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate

[(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate (PubChem CID 162929837) has the molecular formula C39H64O20 and a molecular weight of 852.92 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate
• PubChem CID: 162929837
• Molecular Formula: C39H64O20
• Molecular Weight: 852.92 g/mol
• Exact Mass: 852.40
• IUPAC Name: [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2OC3CC(O)CC(O)C3CC2O[C@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C=CC3CC(OC)C(O)C(OC)C3)[C@H](O)[C@H]2O)CCC1O
• InChI: InChI=1S/C39H64O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4,7,16-28,30-43,45-50H,5-6,8-15H2,1-3H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28+,30?,31+,32-,33+,34+,35+,36?,37-,38-,39-/m0/s1
• InChIKey: QIXPRAHZKSEIAY-VUXXKQDTSA-N
• XLogP: -3.63
• TPSA: 302.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.92
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate (CID 162929837) is [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate is COC1CC(C2OC3CC(O)CC(O)C3CC2O[C@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C=CC3CC(OC)C(O)C(OC)C3)[C@H](O)[C@H]2O)CCC1O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate?

The InChIKey is QIXPRAHZKSEIAY-VUXXKQDTSA-N. The full InChI is InChI=1S/C39H64O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4,7,16-28,30-43,45-50H,5-6,8-15H2,1-3H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28+,30?,31+,32-,33+,34+,35+,36?,37-,38-,39-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate?

[(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate has a molecular weight of 852.92 g/mol, XLogP of -3.63, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162929837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).