[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

C20H30O5 — CID 134972723

IUPAC[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC(C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)CCCC(=O)[C@H]2O1
InChIInChI=1S/C20H30O5/c1-11(2)14-8-9-20(4,25-12(3)21)18-16-10-13(22)6-5-7-15(23)19(24-16)17(14)18/h11,14,16-19H,5-10H2,1-4H3/t14?,16-,17-,18-,19-,20-/m1/s1
InChIKeyIUBCUTMSQDBESO-YORDWOLRSA-N
MW350.46 g/mol
LogP3.09
Rot. Bonds2

About [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate

[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (PubChem CID 134972723) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
PubChem CID134972723
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC(C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)CCCC(=O)[C@H]2O1
InChIInChI=1S/C20H30O5/c1-11(2)14-8-9-20(4,25-12(3)21)18-16-10-13(22)6-5-7-15(23)19(24-16)17(14)18/h11,14,16-19H,5-10H2,1-4H3/t14?,16-,17-,18-,19-,20-/m1/s1
InChIKeyIUBCUTMSQDBESO-YORDWOLRSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,6R,7R,9R)-9-acetyloxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 23427548
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1R,2R,3R,6R,7S,8S,9S,10R,14R)-6,10-diacetyloxy-14-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 11340644
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
[(1S,2R,3S,4S,7S,8S,11R,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 102052195
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate (CID 134972723) is [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is CC(=O)O[C@]1(C)CCC(C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)CCCC(=O)[C@H]2O1.
What is the InChIKey of [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
The InChIKey is IUBCUTMSQDBESO-YORDWOLRSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)14-8-9-20(4,25-12(3)21)18-16-10-13(22)6-5-7-15(23)19(24-16)17(14)18/h11,14,16-19H,5-10H2,1-4H3/t14?,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate?
[(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate has a molecular weight of 350.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R,7R,8S)-3-methyl-9,13-dioxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate is sourced from PubChem (CID 134972723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).