ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate

C22H34O5 — CID 102394761

IUPACethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C(C)=C/C/C=C(\C)[C@H](O)C1
InChIInChI=1S/C22H34O5/c1-6-27-21(25)17(4)18-12-13-22(5,26)20(24)11-10-15(2)8-7-9-16(3)19(23)14-18/h8-9,18-19,23,26H,4,6-7,10-14H2,1-3,5H3/b15-8+,16-9+/t18-,19-,22-/m1/s1
InChIKeyDDVQLQBZUYJIOQ-ZFPHEEIJSA-N
MW378.51 g/mol
LogP3.65
Rot. Bonds3

About ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate

ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate (PubChem CID 102394761) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate
PubChem CID102394761
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nameethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C(C)=C/C/C=C(\C)[C@H](O)C1
InChIInChI=1S/C22H34O5/c1-6-27-21(25)17(4)18-12-13-22(5,26)20(24)11-10-15(2)8-7-9-16(3)19(23)14-18/h8-9,18-19,23,26H,4,6-7,10-14H2,1-3,5H3/b15-8+,16-9+/t18-,19-,22-/m1/s1
InChIKeyDDVQLQBZUYJIOQ-ZFPHEEIJSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate with MolForge

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Related Compounds

(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
CID 71717615
11-Dehydrosinulariolide
CID 137628341
Atranone Q
CID 145721050
8:9-seco-8-methoxyamphidinolide B
CID 42628602
[(3aS,5Z,7S,11R,11aS)-7-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-11-yl] acetate
CID 44588118
(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
CID 134135365
Sinuflexibilin
CID 10572099
Capillolide
CID 11792322
Manaarenolide G
CID 15939736
Maaranolide H
CID 15939742
Dendronpholide A
CID 24970512
Dendronpholide C
CID 24970576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate (CID 102394761) is ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)C(=O)CC/C(C)=C/C/C=C(\C)[C@H](O)C1.
What is the InChIKey of ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
The InChIKey is DDVQLQBZUYJIOQ-ZFPHEEIJSA-N. The full InChI is InChI=1S/C22H34O5/c1-6-27-21(25)17(4)18-12-13-22(5,26)20(24)11-10-15(2)8-7-9-16(3)19(23)14-18/h8-9,18-19,23,26H,4,6-7,10-14H2,1-3,5H3/b15-8+,16-9+/t18-,19-,22-/m1/s1.
What are the key properties of ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate?
ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate has a molecular weight of 378.51 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 102394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).