methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate

C21H32O4 — CID 56951162

IUPACmethyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O4/c1-14-7-6-12-21(4)19(25-21)13-17(16(3)20(23)24-5)10-9-15(2)18(22)11-8-14/h7,9,17-19,22H,3,6,8,10-13H2,1-2,4-5H3/b14-7+,15-9+/t17-,18+,19+,21+/m1/s1
InChIKeyXVTNEMOULYSXGF-HSYXWWLASA-N
MW348.48 g/mol
LogP4.10
Rot. Bonds2

About methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate

methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate (PubChem CID 56951162) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
PubChem CID56951162
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C21H32O4/c1-14-7-6-12-21(4)19(25-21)13-17(16(3)20(23)24-5)10-9-15(2)18(22)11-8-14/h7,9,17-19,22H,3,6,8,10-13H2,1-2,4-5H3/b14-7+,15-9+/t17-,18+,19+,21+/m1/s1
InChIKeyXVTNEMOULYSXGF-HSYXWWLASA-N
XLogP4.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate (CID 56951162) is methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate?
The InChIKey is XVTNEMOULYSXGF-HSYXWWLASA-N. The full InChI is InChI=1S/C21H32O4/c1-14-7-6-12-21(4)19(25-21)13-17(16(3)20(23)24-5)10-9-15(2)18(22)11-8-14/h7,9,17-19,22H,3,6,8,10-13H2,1-2,4-5H3/b14-7+,15-9+/t17-,18+,19+,21+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate?
methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate is sourced from PubChem (CID 56951162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).