[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate

C22H34O5 — CID 163014415

IUPAC[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC[C@@H](O)/C(C)=C\[C@@H]2O[C@@H]31
InChIInChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h9,12-13,15-21,24H,6-8,10H2,1-5H3/b11-9-/t12-,13+,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyQQUBMUOPSYDXCO-QWTOVWNTSA-N
MW378.51 g/mol
LogP3.10
Rot. Bonds1

About [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate

[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate (PubChem CID 163014415) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
PubChem CID163014415
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC[C@@H](O)/C(C)=C\[C@@H]2O[C@@H]31
InChIInChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h9,12-13,15-21,24H,6-8,10H2,1-5H3/b11-9-/t12-,13+,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyQQUBMUOPSYDXCO-QWTOVWNTSA-N
XLogP3.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 163013013
[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566458
[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566450
[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
CID 163110933
[(1S,2S,3R,4R,5R,6R,7R,8S,9Z,11R,14S)-5,6,14-triacetyloxy-11-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 101067711
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
(1S,4S,7R,8R,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162845442
[1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6,10-trimethyl-2,3,6,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 163154160

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate (CID 163014415) is [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate is CC(=O)O[C@H]1[C@@H]2[C@@H]3[C@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC[C@@H](O)/C(C)=C\[C@@H]2O[C@@H]31.
What is the InChIKey of [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate?
The InChIKey is QQUBMUOPSYDXCO-QWTOVWNTSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h9,12-13,15-21,24H,6-8,10H2,1-5H3/b11-9-/t12-,13+,15-,16-,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate?
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate is sourced from PubChem (CID 163014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).