[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate

C30H48O15 — CID 162902641

About [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate

[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate (PubChem CID 162902641) has the molecular formula C30H48O15 and a molecular weight of 648.70 g/mol. Its IUPAC name is [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate.

Molecular Properties

• Compound Name: [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate
• PubChem CID: 162902641
• Molecular Formula: C30H48O15
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.30
• IUPAC Name: [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate
• SMILES: CC(=CCCC(C)CCOC1OC(CO)C(O)C1O)C(=O)OC1CC(C)(O)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12
• InChI: InChI=1S/C30H48O15/c1-14(7-9-41-28-24(36)22(34)19(13-32)43-28)5-4-6-15(2)26(38)42-17-11-30(3,39)20-16(17)8-10-40-27(20)45-29-25(37)23(35)21(33)18(12-31)44-29/h6,8,10,14,16-25,27-29,31-37,39H,4-5,7,9,11-13H2,1-3H3
• InChIKey: YNIHZPBSIYUTGJ-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate?

The IUPAC name of [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate (CID 162902641) is [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate.

What is the SMILES notation for [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate?

The canonical SMILES for [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate is CC(=CCCC(C)CCOC1OC(CO)C(O)C1O)C(=O)OC1CC(C)(O)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12.

What is the InChIKey of [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate?

The InChIKey is YNIHZPBSIYUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O15/c1-14(7-9-41-28-24(36)22(34)19(13-32)43-28)5-4-6-15(2)26(38)42-17-11-30(3,39)20-16(17)8-10-40-27(20)45-29-25(37)23(35)21(33)18(12-31)44-29/h6,8,10,14,16-25,27-29,31-37,39H,4-5,7,9,11-13H2,1-3H3.

What are the key properties of [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate?

[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate has a molecular weight of 648.70 g/mol, XLogP of -1.82, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 162902641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).