[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C50H78O25 — CID 162819900

About [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162819900) has the molecular formula C50H78O25 and a molecular weight of 1079.15 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162819900
• Molecular Formula: C50H78O25
• Molecular Weight: 1079.15 g/mol
• Exact Mass: 1078.48
• IUPAC Name: [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3OC2C2CCC(O)C(O)C2)C(OC2OCC(O)C(O)C2OC(=O)C=CC2CCC(O)C(O)C2)C(O)C1O
• InChI: InChI=1S/C50H78O25/c51-18-35-40(62)42(64)44(66)48(72-35)70-33-16-25(53)15-32-26(33)17-34(45(69-32)23-6-10-28(55)30(57)14-23)71-50-47(43(65)41(63)36(73-50)20-67-37(59)11-4-21-1-7-24(52)8-2-21)75-49-46(39(61)31(58)19-68-49)74-38(60)12-5-22-3-9-27(54)29(56)13-22/h4-5,11-12,21-36,39-58,61-66H,1-3,6-10,13-20H2
• InChIKey: ZOPUGHMYQJOTSC-UHFFFAOYSA-N
• XLogP: -4.44
• TPSA: 400.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.15
LogP ≤ 5	-4.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162819900) is [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(OC4OC(CO)C(O)C(O)C4O)CC(O)CC3OC2C2CCC(O)C(O)C2)C(OC2OCC(O)C(O)C2OC(=O)C=CC2CCC(O)C(O)C2)C(O)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is ZOPUGHMYQJOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O25/c51-18-35-40(62)42(64)44(66)48(72-35)70-33-16-25(53)15-32-26(33)17-34(45(69-32)23-6-10-28(55)30(57)14-23)71-50-47(43(65)41(63)36(73-50)20-67-37(59)11-4-21-1-7-24(52)8-2-21)75-49-46(39(61)31(58)19-68-49)74-38(60)12-5-22-3-9-27(54)29(56)13-22/h4-5,11-12,21-36,39-58,61-66H,1-3,6-10,13-20H2.

What are the key properties of [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1079.15 g/mol, XLogP of -4.44, 15 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-5-[3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162819900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).