4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

C26H38O10 — CID 75528777

About 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one (PubChem CID 75528777) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
• PubChem CID: 75528777
• Molecular Formula: C26H38O10
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.25
• IUPAC Name: 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
• SMILES: C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O
• InChI: InChI=1S/C26H38O10/c1-13-4-5-17-25(2,19(13)15(29)10-14-7-9-34-23(14)33)8-6-18(26(17,3)12-28)36-24-22(32)21(31)20(30)16(11-27)35-24/h7,16-22,24,27-28,30-32H,1,4-6,8-12H2,2-3H3/t16?,17-,18?,19?,20?,21?,22?,24?,25+,26-/m0/s1
• InChIKey: QPOMKOZJVOVZPQ-PNNHMOHXSA-N
• XLogP: -0.00
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?

The IUPAC name of 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one (CID 75528777) is 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one.

What is the SMILES notation for 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?

The canonical SMILES for 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one is C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O.

What is the InChIKey of 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?

The InChIKey is QPOMKOZJVOVZPQ-PNNHMOHXSA-N. The full InChI is InChI=1S/C26H38O10/c1-13-4-5-17-25(2,19(13)15(29)10-14-7-9-34-23(14)33)8-6-18(26(17,3)12-28)36-24-22(32)21(31)20(30)16(11-27)35-24/h7,16-22,24,27-28,30-32H,1,4-6,8-12H2,2-3H3/t16?,17-,18?,19?,20?,21?,22?,24?,25+,26-/m0/s1.

What are the key properties of 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one?

4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one has a molecular weight of 510.58 g/mol, XLogP of -0.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one is sourced from PubChem (CID 75528777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).