methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate

C21H32O5 — CID 163044318

IUPACmethyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)CC1
InChIInChI=1S/C21H32O5/c1-6-15(4)19(22)25-13-21-12-11-16(14(2)3)7-8-17(20(23)24-5)9-10-18(21)26-21/h8,15-16,18H,2,6-7,9-13H2,1,3-5H3/b17-8-/t15-,16+,18-,21+/m1/s1
InChIKeyMPMPLEDZOKHDDC-YSQOLDAUSA-N
MW364.48 g/mol
LogP3.97
Rot. Bonds6

About methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate

methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate (PubChem CID 163044318) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID163044318
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)CC1
InChIInChI=1S/C21H32O5/c1-6-15(4)19(22)25-13-21-12-11-16(14(2)3)7-8-17(20(23)24-5)9-10-18(21)26-21/h8,15-16,18H,2,6-7,9-13H2,1,3-5H3/b17-8-/t15-,16+,18-,21+/m1/s1
InChIKeyMPMPLEDZOKHDDC-YSQOLDAUSA-N
XLogP3.97
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate with MolForge

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Related Compounds

methyl (1R,4Z,7S,9S,10S)-9-[(2R)-2-methylbutanoyl]oxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 163013029
methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 162870073
ethyl N-[(4R)-4-prop-1-en-2-ylcyclohexene-1-carbonyl]carbamate
CID 91137121
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
CID 10467396
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087
dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
CID 14216828
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 2-methylpropanoate
CID 101320060
ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol
CID 156890326
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 162875906

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The IUPAC name of methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate (CID 163044318) is methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The canonical SMILES for methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate is C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)CC1.
What is the InChIKey of methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
The InChIKey is MPMPLEDZOKHDDC-YSQOLDAUSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-15(4)19(22)25-13-21-12-11-16(14(2)3)7-8-17(20(23)24-5)9-10-18(21)26-21/h8,15-16,18H,2,6-7,9-13H2,1,3-5H3/b17-8-/t15-,16+,18-,21+/m1/s1.
What are the key properties of methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate?
methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate is sourced from PubChem (CID 163044318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).