[(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

C23H30O7 — CID 171319333

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=C[C@@H](OC(C)=O)CC=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H30O7/c1-13-11-17(27-15(3)24)9-7-6-8-10-23(5)21(30-23)20-19(14(2)22(26)29-20)18(12-13)28-16(4)25/h6-7,11,17-21H,2,8-10,12H2,1,3-5H3/t17-,18-,19+,20+,21-,23+/m0/s1
InChIKeyVQCUIYCWHZSRIN-XKXJBTNPSA-N
MW418.49 g/mol
LogP3.18
Rot. Bonds2

About [(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

[(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 (PubChem CID 171319333) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171319333
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=C[C@@H](OC(C)=O)CC=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C23H30O7/c1-13-11-17(27-15(3)24)9-7-6-8-10-23(5)21(30-23)20-19(14(2)22(26)29-20)18(12-13)28-16(4)25/h6-7,11,17-21H,2,8-10,12H2,1,3-5H3/t17-,18-,19+,20+,21-,23+/m0/s1
InChIKeyVQCUIYCWHZSRIN-XKXJBTNPSA-N
XLogP3.18
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.18
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 [(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 with MolForge

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Related Compounds

[(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
[(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
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960
[(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
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
[(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
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
(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
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=C[C@@H](OC(C)=O)CC=CCC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is VQCUIYCWHZSRIN-XKXJBTNPSA-N. The full InChI is InChI=1S/C23H30O7/c1-13-11-17(27-15(3)24)9-7-6-8-10-23(5)21(30-23)20-19(14(2)22(26)29-20)18(12-13)28-16(4)25/h6-7,11,17-21H,2,8-10,12H2,1,3-5H3/t17-,18-,19+,20+,21-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171319333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).