[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate

C21H30O7 — CID 23247588

IUPAC[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate
SMILESCC(=O)O[C@@H]1C2CC[C@H](C(C)C)CC(=O)C[C@H]3O[C@](C)(CC3=O)C[C@H]1OC2=O
InChIInChI=1S/C21H30O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h11,13,15,17-19H,5-10H2,1-4H3/t13-,15?,17+,18+,19+,21+/m0/s1
InChIKeyRNXFBNFDBKPAIH-PSEOFWMXSA-N
MW394.46 g/mol
LogP2.38
Rot. Bonds2

About [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate

[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate (PubChem CID 23247588) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate
PubChem CID23247588
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate
SMILESCC(=O)O[C@@H]1C2CC[C@H](C(C)C)CC(=O)C[C@H]3O[C@](C)(CC3=O)C[C@H]1OC2=O
InChIInChI=1S/C21H30O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h11,13,15,17-19H,5-10H2,1-4H3/t13-,15?,17+,18+,19+,21+/m0/s1
InChIKeyRNXFBNFDBKPAIH-PSEOFWMXSA-N
XLogP2.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate with MolForge

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Related Compounds

[(1R,3S,6Z,9R,13S,17R)-1-methyl-5,11,14-trioxo-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-en-17-yl] acetate
CID 162888461
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32S,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 162800785
(1R,4R,6S,9R,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135941165
(1R,4R,6S,9S,13R,16S,19R,21S,24S,28R,32R,34R)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CID 135921122
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 72814695
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
CID 15478702
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(2R)-2-[(1S,2R,5S,6S,7R,8R)-8-acetamido-6,7-diacetyloxy-1-(acetyloxymethyl)-4-oxo-3,9-dioxabicyclo[3.3.1]nonan-2-yl]-2-acetyloxyethyl] acetate
CID 14754761

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate?
The IUPAC name of [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate (CID 23247588) is [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate.
What is the SMILES notation for [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate?
The canonical SMILES for [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate is CC(=O)O[C@@H]1C2CC[C@H](C(C)C)CC(=O)C[C@H]3O[C@](C)(CC3=O)C[C@H]1OC2=O.
What is the InChIKey of [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate?
The InChIKey is RNXFBNFDBKPAIH-PSEOFWMXSA-N. The full InChI is InChI=1S/C21H30O7/c1-11(2)13-5-6-15-19(26-12(3)22)18(27-20(15)25)10-21(4)9-16(24)17(28-21)8-14(23)7-13/h11,13,15,17-19H,5-10H2,1-4H3/t13-,15?,17+,18+,19+,21+/m0/s1.
What are the key properties of [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate?
[(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate has a molecular weight of 394.46 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9S,13R,17R)-1-methyl-5,11,14-trioxo-9-propan-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadecan-17-yl] acetate is sourced from PubChem (CID 23247588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).