2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one

C28H40O8 — CID 3565848

About 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one

2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one (PubChem CID 3565848) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one.

Molecular Properties

• Compound Name: 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
• PubChem CID: 3565848
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
• SMILES: COC1CC(OC2CCC3(C)C(=CCC4(O)C3CCC35C(=O)OC6(C)OC43CCC65)C2)OC(C)C1O
• InChI: InChI=1S/C28H40O8/c1-15-22(29)18(32-4)14-21(33-15)34-17-6-9-24(2)16(13-17)5-11-27(31)19(24)7-10-26-20-8-12-28(26,27)36-25(20,3)35-23(26)30/h5,15,17-22,29,31H,6-14H2,1-4H3
• InChIKey: LFFWFWSSQJTRKO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?

The IUPAC name of 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one (CID 3565848) is 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one.

What is the SMILES notation for 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?

The canonical SMILES for 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one is COC1CC(OC2CCC3(C)C(=CCC4(O)C3CCC35C(=O)OC6(C)OC43CCC65)C2)OC(C)C1O.

What is the InChIKey of 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?

The InChIKey is LFFWFWSSQJTRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-15-22(29)18(32-4)14-21(33-15)34-17-6-9-24(2)16(13-17)5-11-27(31)19(24)7-10-26-20-8-12-28(26,27)36-25(20,3)35-23(26)30/h5,15,17-22,29,31H,6-14H2,1-4H3.

What are the key properties of 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one?

2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one has a molecular weight of 504.62 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one is sourced from PubChem (CID 3565848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).