[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate

C22H32O5 — CID 14865787

IUPAC[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
SMILESCC(=O)OC[C@@H](CCC=C(C)C)[C@H]1[C@@H](O)C/C(C)=C/C/C=C(/C=O)[C@@H]1C=O
InChIInChI=1S/C22H32O5/c1-15(2)7-5-10-19(14-27-17(4)25)22-20(13-24)18(12-23)9-6-8-16(3)11-21(22)26/h7-9,12-13,19-22,26H,5-6,10-11,14H2,1-4H3/b16-8+,18-9-/t19-,20+,21+,22-/m1/s1
InChIKeyPCTKTBCRVDSDBF-AKHQQGMGSA-N
MW376.49 g/mol
LogP3.57
Rot. Bonds8

About [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate

[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate (PubChem CID 14865787) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
PubChem CID14865787
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
SMILESCC(=O)OC[C@@H](CCC=C(C)C)[C@H]1[C@@H](O)C/C(C)=C/C/C=C(/C=O)[C@@H]1C=O
InChIInChI=1S/C22H32O5/c1-15(2)7-5-10-19(14-27-17(4)25)22-20(13-24)18(12-23)9-6-8-16(3)11-21(22)26/h7-9,12-13,19-22,26H,5-6,10-11,14H2,1-4H3/b16-8+,18-9-/t19-,20+,21+,22-/m1/s1
InChIKeyPCTKTBCRVDSDBF-AKHQQGMGSA-N
XLogP3.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate?
The IUPAC name of [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate (CID 14865787) is [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate.
What is the SMILES notation for [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate?
The canonical SMILES for [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate is CC(=O)OC[C@@H](CCC=C(C)C)[C@H]1[C@@H](O)C/C(C)=C/C/C=C(/C=O)[C@@H]1C=O.
What is the InChIKey of [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate?
The InChIKey is PCTKTBCRVDSDBF-AKHQQGMGSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)7-5-10-19(14-27-17(4)25)22-20(13-24)18(12-23)9-6-8-16(3)11-21(22)26/h7-9,12-13,19-22,26H,5-6,10-11,14H2,1-4H3/b16-8+,18-9-/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate?
[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate is sourced from PubChem (CID 14865787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).