[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

C22H34O4 — CID 118720807

IUPAC[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1/C(C=O)=C/C/C=C(\C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O4/c1-15(2)8-6-10-17(4)22-20(14-26-18(5)24)19(13-23)11-7-9-16(3)12-21(22)25/h8-9,11,13,17,20-22,25H,6-7,10,12,14H2,1-5H3/b16-9+,19-11+/t17-,20-,21-,22+/m1/s1
InChIKeySYFAUKOFHTVEDD-CYHSKGARSA-N
MW362.51 g/mol
LogP4.39
Rot. Bonds7

About [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate

[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (PubChem CID 118720807) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
PubChem CID118720807
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1/C(C=O)=C/C/C=C(\C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C
InChIInChI=1S/C22H34O4/c1-15(2)8-6-10-17(4)22-20(14-26-18(5)24)19(13-23)11-7-9-16(3)12-21(22)25/h8-9,11,13,17,20-22,25H,6-7,10,12,14H2,1-5H3/b16-9+,19-11+/t17-,20-,21-,22+/m1/s1
InChIKeySYFAUKOFHTVEDD-CYHSKGARSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate with MolForge

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Related Compounds

sarcophytonolides E
CID 11652681
Hydroxyacetyldictyolal
CID 23426744
(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-8-hydroxy-6-methyl-cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 118720810
[(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
[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 21579214
(4S,4aR,5S,7E,10E,11aR)-5-hydroxy-7-methyl-4-(4-methylpent-3-enyl)-1-oxo-4,4a,5,6,9,11a-hexahydro-3H-cyclonona[c]pyran-11-carbaldehyde
CID 21726354
(1R,2E,5E,8S,9R)-8-hydroxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 21726357
[(1R,2E,5E,9R)-2-formyl-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 23426830
[2-Formyl-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
CID 74000117
[2-Formyl-8-hydroxy-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
CID 74051973
[(1S,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 162851516
[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 162851517

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The IUPAC name of [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate (CID 118720807) is [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The canonical SMILES for [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is CC(=O)OC[C@@H]1/C(C=O)=C/C/C=C(\C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C.
What is the InChIKey of [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
The InChIKey is SYFAUKOFHTVEDD-CYHSKGARSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)8-6-10-17(4)22-20(14-26-18(5)24)19(13-23)11-7-9-16(3)12-21(22)25/h8-9,11,13,17,20-22,25H,6-7,10,12,14H2,1-5H3/b16-9+,19-11+/t17-,20-,21-,22+/m1/s1.
What are the key properties of [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate?
[(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,5E,8R,9S)-2-formyl-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 118720807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).