[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C33H44O11 — CID 162989264

About [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 162989264) has the molecular formula C33H44O11 and a molecular weight of 616.70 g/mol. Its IUPAC name is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
• PubChem CID: 162989264
• Molecular Formula: C33H44O11
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
• SMILES: CC1C(O)C(O)C2(C)C(C(=O)OCc3ccccc3OC3OC(CO)C(O)C(O)C3O)=CCCC2C1(C)CCc1ccoc1
• InChI: InChI=1S/C33H44O11/c1-18-25(35)29(39)33(3)21(8-6-10-24(33)32(18,2)13-11-19-12-14-41-16-19)30(40)42-17-20-7-4-5-9-22(20)43-31-28(38)27(37)26(36)23(15-34)44-31/h4-5,7-9,12,14,16,18,23-29,31,34-39H,6,10-11,13,15,17H2,1-3H3
• InChIKey: PAQAWTSSIVHCKX-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 179.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?

The IUPAC name of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 162989264) is [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

What is the SMILES notation for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?

The canonical SMILES for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is CC1C(O)C(O)C2(C)C(C(=O)OCc3ccccc3OC3OC(CO)C(O)C(O)C3O)=CCCC2C1(C)CCc1ccoc1.

What is the InChIKey of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?

The InChIKey is PAQAWTSSIVHCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O11/c1-18-25(35)29(39)33(3)21(8-6-10-24(33)32(18,2)13-11-19-12-14-41-16-19)30(40)42-17-20-7-4-5-9-22(20)43-31-28(38)27(37)26(36)23(15-34)44-31/h4-5,7-9,12,14,16,18,23-29,31,34-39H,6,10-11,13,15,17H2,1-3H3.

What are the key properties of [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?

[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 616.70 g/mol, XLogP of 1.85, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 5-[2-(furan-3-yl)ethyl]-7,8-dihydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 162989264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).