[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C26H36O8 — CID 10814443

IUPAC[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@H]2C[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C
InChIInChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1
InChIKeyNRJCBPQELYLDFN-VCTMJJASSA-N
MW476.57 g/mol
LogP3.06
Rot. Bonds3

About [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 10814443) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID10814443
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@H]2C[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C
InChIInChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1
InChIKeyNRJCBPQELYLDFN-VCTMJJASSA-N
XLogP3.06
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 10814443) is [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@H]2C[C@@H]3CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C.
What is the InChIKey of [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is NRJCBPQELYLDFN-VCTMJJASSA-N. The full InChI is InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1.
What are the key properties of [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 476.57 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 10814443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).