[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate

C22H34O5 — CID 46212698

IUPAC[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
SMILESCC(=O)O[C@H]1CC2(C)OC2CCC2(C)OC2CC2CC(=O)C(C)C1C2(C)C
InChIInChI=1S/C22H34O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h12,14,16-19H,7-11H2,1-6H3/t12?,14?,16-,17?,18?,19?,21?,22?/m0/s1
InChIKeyPYGVZQBLANZYOY-ZFBSRDOBSA-N
MW378.51 g/mol
LogP3.67
Rot. Bonds1

About [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate

[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate (PubChem CID 46212698) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate.

Molecular Properties

Compound Name[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
PubChem CID46212698
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
SMILESCC(=O)O[C@H]1CC2(C)OC2CCC2(C)OC2CC2CC(=O)C(C)C1C2(C)C
InChIInChI=1S/C22H34O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h12,14,16-19H,7-11H2,1-6H3/t12?,14?,16-,17?,18?,19?,21?,22?/m0/s1
InChIKeyPYGVZQBLANZYOY-ZFBSRDOBSA-N
XLogP3.67
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,5R,8S,10S,12R,13S)-5,17,17-trimethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate
CID 163058875
[(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
5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 46212697
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
CID 162988796
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
14-hydroxy-5,10,14,17,17-pentamethyl-9-oxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 157269172
[(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
5,10,14,17,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-14-ol
CID 45028614
[(1R,3R,4S,6S,7R,11R)-3-hydroxy-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-yl] acetate
CID 177398832
[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
CID 23305099
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 142891159
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639

Frequently Asked Questions

What is the IUPAC name of [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate?
The IUPAC name of [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate (CID 46212698) is [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate.
What is the SMILES notation for [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate?
The canonical SMILES for [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate is CC(=O)O[C@H]1CC2(C)OC2CCC2(C)OC2CC2CC(=O)C(C)C1C2(C)C.
What is the InChIKey of [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate?
The InChIKey is PYGVZQBLANZYOY-ZFBSRDOBSA-N. The full InChI is InChI=1S/C22H34O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h12,14,16-19H,7-11H2,1-6H3/t12?,14?,16-,17?,18?,19?,21?,22?/m0/s1.
What are the key properties of [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate?
[(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S)-5,10,14,17,17-pentamethyl-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate is sourced from PubChem (CID 46212698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).