[7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C30H48O8 — CID 123394390

About [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 123394390) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 123394390
• Molecular Formula: C30H48O8
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(O)C(C)C1CCC(C)(C=CC=C(C)C2OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC2C)O1
• InChI: InChI=1S/C30H48O8/c1-8-24(33)21(4)25-14-16-29(6,38-25)15-9-10-19(2)28-20(3)11-12-26(36-22(5)31)30(7,35)17-13-23(32)18-27(34)37-28/h9-12,15,20-21,23-26,28,32-33,35H,8,13-14,16-18H2,1-7H3
• InChIKey: VMDUXASCAJSVKN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 123394390) is [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)C1CCC(C)(C=CC=C(C)C2OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)C=CC2C)O1.

What is the InChIKey of [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is VMDUXASCAJSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O8/c1-8-24(33)21(4)25-14-16-29(6,38-25)15-9-10-19(2)28-20(3)11-12-26(36-22(5)31)30(7,35)17-13-23(32)18-27(34)37-28/h9-12,15,20-21,23-26,28,32-33,35H,8,13-14,16-18H2,1-7H3.

What are the key properties of [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 536.71 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7,10-dihydroxy-2-[5-[5-(3-hydroxypentan-2-yl)-2-methyloxolan-2-yl]penta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 123394390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).