(1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C23H34O6 — CID 90823207

About (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 90823207) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

• Compound Name: (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
• PubChem CID: 90823207
• Molecular Formula: C23H34O6
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.24
• IUPAC Name: (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
• SMILES: C=C1CC(O)C=CC[C@@H]([C@@H](O)CO)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
• InChI: InChI=1S/C23H34O6/c1-16-12-17(2)14-20-9-4-7-19(28-20)8-5-11-23(27)29-22(21(26)15-24)10-3-6-18(25)13-16/h3-7,11,17-22,24-26H,1,8-10,12-15H2,2H3/t17-,18?,19-,20-,21-,22-/m0/s1
• InChIKey: BFJFFYPAHNCTLX-KMPAEFALSA-N
• XLogP: 2.59
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The IUPAC name of (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 90823207) is (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

What is the SMILES notation for (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The canonical SMILES for (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(O)C=CC[C@@H]([C@@H](O)CO)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.

What is the InChIKey of (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

The InChIKey is BFJFFYPAHNCTLX-KMPAEFALSA-N. The full InChI is InChI=1S/C23H34O6/c1-16-12-17(2)14-20-9-4-7-19(28-20)8-5-11-23(27)29-22(21(26)15-24)10-3-6-18(25)13-16/h3-7,11,17-22,24-26H,1,8-10,12-15H2,2H3/t17-,18?,19-,20-,21-,22-/m0/s1.

What are the key properties of (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?

(1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 406.52 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 90823207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).