[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate

C33H46O9 — CID 162937659

IUPAC[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate
SMILESCCCCCC=CCCC=CC=CC(=O)OCC1(CO)C2CCC3(CO3)C3C(OC(C)=O)OC=C(COC(C)=O)C3C21
InChIInChI=1S/C33H46O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(37)40-21-32(20-34)26-16-17-33(22-41-33)30-28(29(26)32)25(18-38-23(2)35)19-39-31(30)42-24(3)36/h8-9,12-15,19,26,28-31,34H,4-7,10-11,16-18,20-22H2,1-3H3
InChIKeyCZVGOOFLFOGCTP-UHFFFAOYSA-N
MW586.72 g/mol
LogP4.95
Rot. Bonds15

About [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate

[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate (PubChem CID 162937659) has the molecular formula C33H46O9 and a molecular weight of 586.72 g/mol. Its IUPAC name is [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate.

Molecular Properties

Compound Name[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate
PubChem CID162937659
Molecular FormulaC33H46O9
Molecular Weight586.72 g/mol
Exact Mass586.31
IUPAC Name[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate
SMILESCCCCCC=CCCC=CC=CC(=O)OCC1(CO)C2CCC3(CO3)C3C(OC(C)=O)OC=C(COC(C)=O)C3C21
InChIInChI=1S/C33H46O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(37)40-21-32(20-34)26-16-17-33(22-41-33)30-28(29(26)32)25(18-38-23(2)35)19-39-31(30)42-24(3)36/h8-9,12-15,19,26,28-31,34H,4-7,10-11,16-18,20-22H2,1-3H3
InChIKeyCZVGOOFLFOGCTP-UHFFFAOYSA-N
XLogP4.95
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
CID 163040859
[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522
[(1S,4S,5R,6R,9S,10R,12R,14R)-4-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-tetradeca-2,4-dienoate
CID 162890418
[(4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
CID 102074883
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
CID 23252965
[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 162960069
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895
propyl dodeca-2,4-dienoate
CID 91204454
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
propyl octadeca-2,4-dienoate
CID 87964592

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate?
The IUPAC name of [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate (CID 162937659) is [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate.
What is the SMILES notation for [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate?
The canonical SMILES for [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate is CCCCCC=CCCC=CC=CC(=O)OCC1(CO)C2CCC3(CO3)C3C(OC(C)=O)OC=C(COC(C)=O)C3C21.
What is the InChIKey of [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate?
The InChIKey is CZVGOOFLFOGCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(37)40-21-32(20-34)26-16-17-33(22-41-33)30-28(29(26)32)25(18-38-23(2)35)19-39-31(30)42-24(3)36/h8-9,12-15,19,26,28-31,34H,4-7,10-11,16-18,20-22H2,1-3H3.
What are the key properties of [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate?
[9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate has a molecular weight of 586.72 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-12-(acetyloxymethyl)-3-(hydroxymethyl)spiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-3-yl]methyl tetradeca-2,4,8-trienoate is sourced from PubChem (CID 162937659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).