[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate

C24H32O7 — CID 16723567

IUPAC[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
InChIInChI=1S/C24H32O7/c1-13-8-7-9-14(2)12-18(28-16(4)25)20-15(3)23(27)30-21(20)22-24(6,31-22)19(11-10-13)29-17(5)26/h9-10,18-22H,3,7-8,11-12H2,1-2,4-6H3/b13-10-,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1
InChIKeyNYMQSPKXPCCZKY-VUYWUTLPSA-N
MW432.51 g/mol
LogP3.57
Rot. Bonds2

About [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate

[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate (PubChem CID 16723567) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
PubChem CID16723567
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21
InChIInChI=1S/C24H32O7/c1-13-8-7-9-14(2)12-18(28-16(4)25)20-15(3)23(27)30-21(20)22-24(6,31-22)19(11-10-13)29-17(5)26/h9-10,18-22H,3,7-8,11-12H2,1-2,4-6H3/b13-10-,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1
InChIKeyNYMQSPKXPCCZKY-VUYWUTLPSA-N
XLogP3.57
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate with MolForge

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Related Compounds

[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 16723450
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate
CID 163114961
[(1R,2S,4R,10S,14S,15R)-14-acetyloxy-4,12-dimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
CID 171319333
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
[(3aR,4R,6Z,10Z,12R,14Z,15aR)-4-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 6439015

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate?
The IUPAC name of [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate (CID 16723567) is [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate?
The canonical SMILES for [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate?
The InChIKey is NYMQSPKXPCCZKY-VUYWUTLPSA-N. The full InChI is InChI=1S/C24H32O7/c1-13-8-7-9-14(2)12-18(28-16(4)25)20-15(3)23(27)30-21(20)22-24(6,31-22)19(11-10-13)29-17(5)26/h9-10,18-22H,3,7-8,11-12H2,1-2,4-6H3/b13-10-,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1.
What are the key properties of [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate?
[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate is sourced from PubChem (CID 16723567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).