(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid

C34H50O7 — CID 172758461

IUPAC(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid
SMILESCC(/C=C/C=C1/C=C(/C=C(/C(=O)O)C2CCCC(=O)OC(C(C)C)C/C=C/CC2C)CC1)=C\C(O)C(O)CC(C)O
InChIInChI=1S/C34H50O7/c1-22(2)32-14-7-6-11-24(4)28(13-9-15-33(38)41-32)29(34(39)40)21-27-17-16-26(20-27)12-8-10-23(3)18-30(36)31(37)19-25(5)35/h6-8,10,12,18,20-22,24-25,28,30-32,35-37H,9,11,13-17,19H2,1-5H3,(H,39,40)/b7-6+,10-8+,23-18+,26-12+,29-21+
InChIKeyLIVCMZIRQLGZAI-BPBPCELJSA-N
MW570.77 g/mol
LogP5.98
Rot. Bonds10

About (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid

(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid (PubChem CID 172758461) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid
PubChem CID172758461
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid
SMILESCC(/C=C/C=C1/C=C(/C=C(/C(=O)O)C2CCCC(=O)OC(C(C)C)C/C=C/CC2C)CC1)=C\C(O)C(O)CC(C)O
InChIInChI=1S/C34H50O7/c1-22(2)32-14-7-6-11-24(4)28(13-9-15-33(38)41-32)29(34(39)40)21-27-17-16-26(20-27)12-8-10-23(3)18-30(36)31(37)19-25(5)35/h6-8,10,12,18,20-22,24-25,28,30-32,35-37H,9,11,13-17,19H2,1-5H3,(H,39,40)/b7-6+,10-8+,23-18+,26-12+,29-21+
InChIKeyLIVCMZIRQLGZAI-BPBPCELJSA-N
XLogP5.98
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid (CID 172758461) is (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid is CC(/C=C/C=C1/C=C(/C=C(/C(=O)O)C2CCCC(=O)OC(C(C)C)C/C=C/CC2C)CC1)=C\C(O)C(O)CC(C)O.
What is the InChIKey of (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid?
The InChIKey is LIVCMZIRQLGZAI-BPBPCELJSA-N. The full InChI is InChI=1S/C34H50O7/c1-22(2)32-14-7-6-11-24(4)28(13-9-15-33(38)41-32)29(34(39)40)21-27-17-16-26(20-27)12-8-10-23(3)18-30(36)31(37)19-25(5)35/h6-8,10,12,18,20-22,24-25,28,30-32,35-37H,9,11,13-17,19H2,1-5H3,(H,39,40)/b7-6+,10-8+,23-18+,26-12+,29-21+.
What are the key properties of (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid?
(E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid has a molecular weight of 570.77 g/mol, XLogP of 5.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl]-3-[(3E)-3-[(2E,4E)-6,7,9-trihydroxy-4-methyldeca-2,4-dienylidene]cyclopenten-1-yl]prop-2-enoic acid is sourced from PubChem (CID 172758461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).