[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate

C26H36O9 — CID 15378576

IUPAC[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C26H36O9/c1-12-17(30)10-16-20(33-13(2)27)22-25(7,9-8-18(31)26(22)11-32-26)23(35-15(4)29)21(34-14(3)28)19(12)24(16,5)6/h16,18,20-23,31H,8-11H2,1-7H3/t16-,18-,20+,21+,22-,23-,25+,26+/m0/s1
InChIKeyWOZSNJQYEVOUIT-DPZFKDAJSA-N
MW492.57 g/mol
LogP2.27
Rot. Bonds3

About [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate

[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate (PubChem CID 15378576) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
PubChem CID15378576
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@]4(CO4)[C@@H]13)C2(C)C
InChIInChI=1S/C26H36O9/c1-12-17(30)10-16-20(33-13(2)27)22-25(7,9-8-18(31)26(22)11-32-26)23(35-15(4)29)21(34-14(3)28)19(12)24(16,5)6/h16,18,20-23,31H,8-11H2,1-7H3/t16-,18-,20+,21+,22-,23-,25+,26+/m0/s1
InChIKeyWOZSNJQYEVOUIT-DPZFKDAJSA-N
XLogP2.27
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate?
The IUPAC name of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate (CID 15378576) is [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate.
What is the SMILES notation for [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate?
The canonical SMILES for [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate is CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@]4(CO4)[C@@H]13)C2(C)C.
What is the InChIKey of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate?
The InChIKey is WOZSNJQYEVOUIT-DPZFKDAJSA-N. The full InChI is InChI=1S/C26H36O9/c1-12-17(30)10-16-20(33-13(2)27)22-25(7,9-8-18(31)26(22)11-32-26)23(35-15(4)29)21(34-14(3)28)19(12)24(16,5)6/h16,18,20-23,31H,8-11H2,1-7H3/t16-,18-,20+,21+,22-,23-,25+,26+/m0/s1.
What are the key properties of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate?
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate has a molecular weight of 492.57 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-9',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-2'-yl] acetate is sourced from PubChem (CID 15378576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).