[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C53H84O27 — CID 162919347

About [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 162919347) has the molecular formula C53H84O27 and a molecular weight of 1153.23 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162919347
• Molecular Formula: C53H84O27
• Molecular Weight: 1153.23 g/mol
• Exact Mass: 1152.52
• IUPAC Name: [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OCC2OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4OC3C3CCC(O)C(OC)C3)C(OC3OC(COC(=O)C=CC4CCC(O)C(O)C4)C(O)C(O)C3O)C(O)C2O)CCC1O
• InChI: InChI=1S/C53H84O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)73-21-38-43(64)46(67)50(80-52-48(69)45(66)42(63)37(78-52)20-72-39(60)11-5-22-3-8-27(56)30(59)13-22)53(79-38)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h5-6,11-12,22-38,41-59,62-69H,3-4,7-10,13-21H2,1-2H3
• InChIKey: ZDNRHFCXHWKWBJ-UHFFFAOYSA-N
• XLogP: -4.80
• TPSA: 418.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.23
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 162919347) is [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OCC2OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4OC3C3CCC(O)C(OC)C3)C(OC3OC(COC(=O)C=CC4CCC(O)C(O)C4)C(O)C(O)C3O)C(O)C2O)CCC1O.

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

The InChIKey is ZDNRHFCXHWKWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)73-21-38-43(64)46(67)50(80-52-48(69)45(66)42(63)37(78-52)20-72-39(60)11-5-22-3-8-27(56)30(59)13-22)53(79-38)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)41(62)36(19-54)77-51/h5-6,11-12,22-38,41-59,62-69H,3-4,7-10,13-21H2,1-2H3.

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

[6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 1153.23 g/mol, XLogP of -4.80, 18 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162919347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).