[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate

C26H36O7 — CID 23815273

IUPAC[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C26H36O7/c1-13-9-10-19-20(25(19,7)8)11-14(2)24(30)26(33-18(6)29)12-15(3)23(32-17(5)28)21(26)22(13)31-16(4)27/h11,15,19-23H,1,9-10,12H2,2-8H3/b14-11+/t15-,19-,20+,21-,22-,23-,26+/m0/s1
InChIKeyWFMPZQDIRPRCNA-PNWNLVJFSA-N
MW460.57 g/mol
LogP3.95
Rot. Bonds3

About [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate

[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate (PubChem CID 23815273) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
PubChem CID23815273
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C26H36O7/c1-13-9-10-19-20(25(19,7)8)11-14(2)24(30)26(33-18(6)29)12-15(3)23(32-17(5)28)21(26)22(13)31-16(4)27/h11,15,19-23H,1,9-10,12H2,2-8H3/b14-11+/t15-,19-,20+,21-,22-,23-,26+/m0/s1
InChIKeyWFMPZQDIRPRCNA-PNWNLVJFSA-N
XLogP3.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The IUPAC name of [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate (CID 23815273) is [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate.
What is the SMILES notation for [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The canonical SMILES for [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate is C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The InChIKey is WFMPZQDIRPRCNA-PNWNLVJFSA-N. The full InChI is InChI=1S/C26H36O7/c1-13-9-10-19-20(25(19,7)8)11-14(2)24(30)26(33-18(6)29)12-15(3)23(32-17(5)28)21(26)22(13)31-16(4)27/h11,15,19-23H,1,9-10,12H2,2-8H3/b14-11+/t15-,19-,20+,21-,22-,23-,26+/m0/s1.
What are the key properties of [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
[(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate has a molecular weight of 460.57 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate is sourced from PubChem (CID 23815273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).