methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate

C21H32O3 — CID 10544586

IUPACmethyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
SMILESCOC(=O)C(C)/C1=C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C21H32O3/c1-15-7-6-14-21(4)19(24-21)13-10-16(2)9-12-18(11-8-15)17(3)20(22)23-5/h7,9,12,17,19H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,18-12+/t17?,19-,21-/m1/s1
InChIKeyRINNRXYTVAOICT-QLFNBJMJSA-N
MW332.48 g/mol
LogP5.13
Rot. Bonds2

About methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate

methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate (PubChem CID 10544586) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
PubChem CID10544586
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
SMILESCOC(=O)C(C)/C1=C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C21H32O3/c1-15-7-6-14-21(4)19(24-21)13-10-16(2)9-12-18(11-8-15)17(3)20(22)23-5/h7,9,12,17,19H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,18-12+/t17?,19-,21-/m1/s1
InChIKeyRINNRXYTVAOICT-QLFNBJMJSA-N
XLogP5.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate with MolForge

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Related Compounds

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Citronellyl octanoate
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3,7-Dimethyloct-6-en-1-yl palmitate
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2-[(1R,4E,6E,10E,14R)-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-4-yl]propyl acetate
CID 10521540
[(1S,4E,7R,10E,14S)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl] acetate
CID 122179338
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate?
The IUPAC name of methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate (CID 10544586) is methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate.
What is the SMILES notation for methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate?
The canonical SMILES for methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate is COC(=O)C(C)/C1=C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1.
What is the InChIKey of methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate?
The InChIKey is RINNRXYTVAOICT-QLFNBJMJSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-7-6-14-21(4)19(24-21)13-10-16(2)9-12-18(11-8-15)17(3)20(22)23-5/h7,9,12,17,19H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,18-12+/t17?,19-,21-/m1/s1.
What are the key properties of methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate?
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate has a molecular weight of 332.48 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate is sourced from PubChem (CID 10544586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).