[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

C30H50O9 — CID 21024102

About [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 21024102) has the molecular formula C30H50O9 and a molecular weight of 554.72 g/mol. Its IUPAC name is [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 21024102
• Molecular Formula: C30H50O9
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.35
• IUPAC Name: [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCC(O)C(C)C(O)C(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C
• InChI: InChI=1S/C30H50O9/c1-8-24(33)21(5)28(36)25(34)16-18(2)10-9-11-19(3)29-20(4)12-13-26(38-22(6)31)30(7,37)15-14-23(32)17-27(35)39-29/h9-13,18,20-21,23-26,28-29,32-34,36-37H,8,14-17H2,1-7H3/b10-9+,13-12-,19-11+
• InChIKey: HUPCIUXTJUNFIN-OUEVBENVSA-N
• XLogP: 2.98
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 21024102) is [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)C(O)C(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C\C1C.

What is the InChIKey of [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is HUPCIUXTJUNFIN-OUEVBENVSA-N. The full InChI is InChI=1S/C30H50O9/c1-8-24(33)21(5)28(36)25(34)16-18(2)10-9-11-19(3)29-20(4)12-13-26(38-22(6)31)30(7,37)15-14-23(32)17-27(35)39-29/h9-13,18,20-21,23-26,28-29,32-34,36-37H,8,14-17H2,1-7H3/b10-9+,13-12-,19-11+.

What are the key properties of [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?

[(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 554.72 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-8,9,11-trihydroxy-6,10-dimethyltrideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 21024102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).