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

C16H24O10 — CID 163099253

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

4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 163099253) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

• Compound Name: 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
• PubChem CID: 163099253
• Molecular Formula: C16H24O10
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.14
• IUPAC Name: 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
• SMILES: CC1C(O)CC2(O)C(C=O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
• InChI: InChI=1S/C16H24O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3
• InChIKey: FGGWCLCZRVUDMA-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.36
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 163099253) is 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

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

The canonical SMILES for 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is CC1C(O)CC2(O)C(C=O)=COC(OC3OC(CO)C(O)C(O)C3O)C12.

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

The InChIKey is FGGWCLCZRVUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3.

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

4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 376.36 g/mol, XLogP of -3.01, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 163099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).