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

C21H32O5 — CID 162888277

IUPACmethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-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(=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,18+,20-,21+/m1/s1
InChIKeyODXYURWJQNZDAO-IREULQADSA-N
MW364.48 g/mol
LogP3.50
Rot. Bonds2

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

methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (PubChem CID 162888277) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
PubChem CID162888277
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-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(=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,18+,20-,21+/m1/s1
InChIKeyODXYURWJQNZDAO-IREULQADSA-N
XLogP3.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-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,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate (CID 162888277) is methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-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(=O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
The InChIKey is ODXYURWJQNZDAO-IREULQADSA-N. The full InChI is InChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,18+,20-,21+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate?
methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate has a molecular weight of 364.48 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate is sourced from PubChem (CID 162888277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).