[(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

C21H30O5 — CID 163058875

IUPAC[(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
SMILESC=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C
InChIInChI=1S/C21H30O5/c1-11-14(23)8-13-9-18-21(5,26-18)7-6-15-16(25-15)10-17(24-12(2)22)19(11)20(13,3)4/h13,15-19H,1,6-10H2,2-5H3/t13-,15-,16-,17+,18+,19-,21+/m0/s1
InChIKeyZFGJYTJLCVMBNP-QCBBCZTKSA-N
MW362.47 g/mol
LogP3.20
Rot. Bonds1

About [(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

[(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 (PubChem CID 163058875) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163058875
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(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
SMILESC=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C
InChIInChI=1S/C21H30O5/c1-11-14(23)8-13-9-18-21(5,26-18)7-6-15-16(25-15)10-17(24-12(2)22)19(11)20(13,3)4/h13,15-19H,1,6-10H2,2-5H3/t13-,15-,16-,17+,18+,19-,21+/m0/s1
InChIKeyZFGJYTJLCVMBNP-QCBBCZTKSA-N
XLogP3.20
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

5,10,17,17-tetramethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 46212697
[(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
[(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
[(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
(17R)-5,10,17-trimethyl-14-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-15-one
CID 142891159
[(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
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
[(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
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
CID 10847309
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C.
What is the InChIKey of [(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?
The InChIKey is ZFGJYTJLCVMBNP-QCBBCZTKSA-N. The full InChI is InChI=1S/C21H30O5/c1-11-14(23)8-13-9-18-21(5,26-18)7-6-15-16(25-15)10-17(24-12(2)22)19(11)20(13,3)4/h13,15-19H,1,6-10H2,2-5H3/t13-,15-,16-,17+,18+,19-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 362.47 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).