[(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

C22H32O5 — CID 102052195

IUPAC[(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
SMILESCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(=O)[C@H]2C)[C@H]3O1
InChIInChI=1S/C22H32O5/c1-12-7-6-9-22(5)19-17-15(13(2)20(24)27-22)8-10-21(4,26-14(3)23)18(17)16(11-12)25-19/h7,13,15-19H,6,8-11H2,1-5H3/b12-7-/t13-,15+,16-,17+,18+,19-,21-,22+/m0/s1
InChIKeyQQZBIRHKOVCIIO-FULYGYLBSA-N
MW376.49 g/mol
LogP3.80
Rot. Bonds1

About [(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

[(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 (PubChem CID 102052195) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102052195
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(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
SMILESCC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(=O)[C@H]2C)[C@H]3O1
InChIInChI=1S/C22H32O5/c1-12-7-6-9-22(5)19-17-15(13(2)20(24)27-22)8-10-21(4,26-14(3)23)18(17)16(11-12)25-19/h7,13,15-19H,6,8-11H2,1-5H3/b12-7-/t13-,15+,16-,17+,18+,19-,21-,22+/m0/s1
InChIKeyQQZBIRHKOVCIIO-FULYGYLBSA-N
XLogP3.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11112959
[(1S,2R,3S,4S,7R,8S,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 163028285
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
[(1S,5R,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 146033142
[(1R,2R,3S,4S,5S,11R,14Z,17R)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 134940978
[(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
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
[(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
[(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
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[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-12-octanoyloxy-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-14-yl] octanoate
CID 163126329

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]1(C)CC[C@H]2[C@@H]3[C@H]1[C@@H]1C/C(C)=C\CC[C@@](C)(OC(=O)[C@H]2C)[C@H]3O1.
What is the InChIKey of [(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?
The InChIKey is QQZBIRHKOVCIIO-FULYGYLBSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-7-6-9-22(5)19-17-15(13(2)20(24)27-22)8-10-21(4,26-14(3)23)18(17)16(11-12)25-19/h7,13,15-19H,6,8-11H2,1-5H3/b12-7-/t13-,15+,16-,17+,18+,19-,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 376.49 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102052195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).