methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate

C22H28O9 — CID 143015464

IUPACmethyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate
SMILESC=C/C(O)=C1/C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/C1=C/COCC(=O)OC
InChIInChI=1S/C22H28O9/c1-4-16(23)20-15(11-12-30-13-19(26)29-3)8-6-10-18(25)21(27)17(24)9-5-7-14(2)31-22(20)28/h4-6,8-9,11,14,18,21,23,25,27H,1,7,10,12-13H2,2-3H3/b8-6+,9-5-,15-11-,20-16-/t14-,18-,21+/m0/s1
InChIKeyKOBNETFQURFVLZ-OLQBKVEBSA-N
MW436.46 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate

methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate (PubChem CID 143015464) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate
PubChem CID143015464
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Namemethyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate
SMILESC=C/C(O)=C1/C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/C1=C/COCC(=O)OC
InChIInChI=1S/C22H28O9/c1-4-16(23)20-15(11-12-30-13-19(26)29-3)8-6-10-18(25)21(27)17(24)9-5-7-14(2)31-22(20)28/h4-6,8-9,11,14,18,21,23,25,27H,1,7,10,12-13H2,2-3H3/b8-6+,9-5-,15-11-,20-16-/t14-,18-,21+/m0/s1
InChIKeyKOBNETFQURFVLZ-OLQBKVEBSA-N
XLogP1.23
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate with MolForge

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Related Compounds

(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione
CID 122194136
(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8,18-trione
CID 124115672
Macrosphelide B
CID 9798010
(3E,6S,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 71535163
Dehydronostovalerolactone
CID 168010402
(3E,6R,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 145960610
(+)-macrosphelide B
CID 10830984
9-Hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
CID 85040423
(4S,6E,9S,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8,18-trione
CID 124115573
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272
(3Z,5R)-5-(hydroxymethyl)-3-[(2E,4E,6E,8E)-1-hydroxy-2,6,8-trimethyldeca-2,4,6,8-tetraenylidene]oxolane-2,4-dione
CID 135011429
(3Z,5R)-3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienylidene]-5-(hydroxymethyl)oxolane-2,4-dione
CID 135038958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate?
The IUPAC name of methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate (CID 143015464) is methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate is C=C/C(O)=C1/C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/C1=C/COCC(=O)OC.
What is the InChIKey of methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate?
The InChIKey is KOBNETFQURFVLZ-OLQBKVEBSA-N. The full InChI is InChI=1S/C22H28O9/c1-4-16(23)20-15(11-12-30-13-19(26)29-3)8-6-10-18(25)21(27)17(24)9-5-7-14(2)31-22(20)28/h4-6,8-9,11,14,18,21,23,25,27H,1,7,10,12-13H2,2-3H3/b8-6+,9-5-,15-11-,20-16-/t14-,18-,21+/m0/s1.
What are the key properties of methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate?
methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate has a molecular weight of 436.46 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-[(3Z,5E,8S,9S,11Z,14S)-8,9-dihydroxy-3-(1-hydroxyprop-2-enylidene)-14-methyl-2,10-dioxo-1-oxacyclotetradeca-5,11-dien-4-ylidene]ethoxy]acetate is sourced from PubChem (CID 143015464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).