methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

C23H36O6 — CID 46193472

IUPACmethyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C23H36O6/c1-15-8-7-12-23(5)20(29-23)14-18(16(2)21(25)27-6)11-13-22(4,26)19(10-9-15)28-17(3)24/h8,18-20,26H,2,7,9-14H2,1,3-6H3/b15-8+/t18-,19-,20+,22-,23+/m1/s1
InChIKeyWIUZTEVKBSGUCK-RWCAJJJKSA-N
MW408.54 g/mol
LogP3.86
Rot. Bonds3

About methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (PubChem CID 46193472) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
PubChem CID46193472
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Namemethyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C23H36O6/c1-15-8-7-12-23(5)20(29-23)14-18(16(2)21(25)27-6)11-13-22(4,26)19(10-9-15)28-17(3)24/h8,18-20,26H,2,7,9-14H2,1,3-6H3/b15-8+/t18-,19-,20+,22-,23+/m1/s1
InChIKeyWIUZTEVKBSGUCK-RWCAJJJKSA-N
XLogP3.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (CID 46193472) is methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The InChIKey is WIUZTEVKBSGUCK-RWCAJJJKSA-N. The full InChI is InChI=1S/C23H36O6/c1-15-8-7-12-23(5)20(29-23)14-18(16(2)21(25)27-6)11-13-22(4,26)19(10-9-15)28-17(3)24/h8,18-20,26H,2,7,9-14H2,1,3-6H3/b15-8+/t18-,19-,20+,22-,23+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is sourced from PubChem (CID 46193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).