9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid

C31H49NO11 — CID 74380661

About 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid

9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid (PubChem CID 74380661) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid.

Molecular Properties

• Compound Name: 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid
• PubChem CID: 74380661
• Molecular Formula: C31H49NO11
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.33
• IUPAC Name: 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid
• SMILES: C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CCCC=CC=CC(=O)O)C(C)(C)C3OC)OC(C)C1C
• InChI: InChI=1S/C31H49NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-22,24-27,29,33,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)
• InChIKey: GOTSPIQWNXNTJN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 162.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid?

The IUPAC name of 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid (CID 74380661) is 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid.

What is the SMILES notation for 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid?

The canonical SMILES for 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid is C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CCCC=CC=CC(=O)O)C(C)(C)C3OC)OC(C)C1C.

What is the InChIKey of 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid?

The InChIKey is GOTSPIQWNXNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-22,24-27,29,33,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35).

What are the key properties of 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid?

9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid has a molecular weight of 611.73 g/mol, XLogP of 2.43, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-10-[4-[[2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]deca-2,4-dienoic acid is sourced from PubChem (CID 74380661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).