[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate

C27H36O5 — CID 11408058

IUPAC[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)C(=O)CC[C@@](C)(OC(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H36O5/c1-16(2)19-12-11-17(3)22-20-15-26(4,30)21(28)13-14-27(5,24(31-20)23(19)22)32-25(29)18-9-7-6-8-10-18/h6-10,16,19-20,22-24,30H,3,11-15H2,1-2,4-5H3/t19-,20-,22-,23-,24-,26+,27-/m1/s1
InChIKeyLFESUIVBSSTMIV-SJKDUNCCSA-N
MW440.58 g/mol
LogP4.73
Rot. Bonds3

About [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate

[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate (PubChem CID 11408058) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
PubChem CID11408058
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)C(=O)CC[C@@](C)(OC(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C27H36O5/c1-16(2)19-12-11-17(3)22-20-15-26(4,30)21(28)13-14-27(5,24(31-20)23(19)22)32-25(29)18-9-7-6-8-10-18/h6-10,16,19-20,22-24,30H,3,11-15H2,1-2,4-5H3/t19-,20-,22-,23-,24-,26+,27-/m1/s1
InChIKeyLFESUIVBSSTMIV-SJKDUNCCSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate (CID 11408058) is [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)C(=O)CC[C@@](C)(OC(=O)c3ccccc3)[C@@H]2O1.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate?
The InChIKey is LFESUIVBSSTMIV-SJKDUNCCSA-N. The full InChI is InChI=1S/C27H36O5/c1-16(2)19-12-11-17(3)22-20-15-26(4,30)21(28)13-14-27(5,24(31-20)23(19)22)32-25(29)18-9-7-6-8-10-18/h6-10,16,19-20,22-24,30H,3,11-15H2,1-2,4-5H3/t19-,20-,22-,23-,24-,26+,27-/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate?
[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate has a molecular weight of 440.58 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate is sourced from PubChem (CID 11408058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).