[6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

C38H62O18 — CID 163068902

About [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

[6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 163068902) has the molecular formula C38H62O18 and a molecular weight of 806.90 g/mol. Its IUPAC name is [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163068902
• Molecular Formula: C38H62O18
• Molecular Weight: 806.90 g/mol
• Exact Mass: 806.39
• IUPAC Name: [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2OC3CC(O)CC(O)C3CC2OC2OC(COC3OC(C)C(OC(=O)C=CC4CCC(O)CC4)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O
• InChI: InChI=1S/C38H62O18/c1-16-35(56-28(42)9-6-17-4-7-19(39)8-5-17)32(46)34(48)37(52-16)51-15-27-30(44)31(45)33(47)38(55-27)54-26-14-21-22(41)12-20(40)13-23(21)53-36(26)18-10-24(49-2)29(43)25(11-18)50-3/h6,9,16-27,29-41,43-48H,4-5,7-8,10-15H2,1-3H3
• InChIKey: MEBJMLNXCFRUHQ-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 272.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.90
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 163068902) is [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C2OC3CC(O)CC(O)C3CC2OC2OC(COC3OC(C)C(OC(=O)C=CC4CCC(O)CC4)C(O)C3O)C(O)C(O)C2O)CC(OC)C1O.

What is the InChIKey of [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is MEBJMLNXCFRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O18/c1-16-35(56-28(42)9-6-17-4-7-19(39)8-5-17)32(46)34(48)37(52-16)51-15-27-30(44)31(45)33(47)38(55-27)54-26-14-21-22(41)12-20(40)13-23(21)53-36(26)18-10-24(49-2)29(43)25(11-18)50-3/h6,9,16-27,29-41,43-48H,4-5,7-8,10-15H2,1-3H3.

What are the key properties of [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

[6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 806.90 g/mol, XLogP of -2.23, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).