[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C33H56O7 — CID 59840857

IUPAC[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(C)C(C)C(C)C(O)CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C33H56O7/c1-11-22(3)25(6)26(7)28(35)20-32(9,37)17-12-13-23(4)31-24(5)14-15-29(39-27(8)34)33(10,38)18-16-21(2)19-30(36)40-31/h12-15,17,21-22,24-26,28-29,31,35,37-38H,11,16,18-20H2,1-10H3/b15-14+,17-12+,23-13+
InChIKeyNHTSZONCJHPCLV-WEQOJROLSA-N
MW564.80 g/mol
LogP5.92
Rot. Bonds10

About [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 59840857) has the molecular formula C33H56O7 and a molecular weight of 564.80 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID59840857
Molecular FormulaC33H56O7
Molecular Weight564.80 g/mol
Exact Mass564.40
IUPAC Name[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(C)C(C)C(C)C(O)CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C33H56O7/c1-11-22(3)25(6)26(7)28(35)20-32(9,37)17-12-13-23(4)31-24(5)14-15-29(39-27(8)34)33(10,38)18-16-21(2)19-30(36)40-31/h12-15,17,21-22,24-26,28-29,31,35,37-38H,11,16,18-20H2,1-10H3/b15-14+,17-12+,23-13+
InChIKeyNHTSZONCJHPCLV-WEQOJROLSA-N
XLogP5.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 59840857) is [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(C)C(C)C(C)C(O)CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is NHTSZONCJHPCLV-WEQOJROLSA-N. The full InChI is InChI=1S/C33H56O7/c1-11-22(3)25(6)26(7)28(35)20-32(9,37)17-12-13-23(4)31-24(5)14-15-29(39-27(8)34)33(10,38)18-16-21(2)19-30(36)40-31/h12-15,17,21-22,24-26,28-29,31,35,37-38H,11,16,18-20H2,1-10H3/b15-14+,17-12+,23-13+.
What are the key properties of [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 564.80 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-6,8-dihydroxy-6,9,10,11-tetramethyltrideca-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 59840857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).