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

C26H40O7 — CID 163013029

IUPACmethyl (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
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@H](C)CC)C1
InChIInChI=1S/C26H40O7/c1-8-17(5)23(27)31-15-26-21(33-26)13-12-19(25(29)30-7)10-11-20(16(3)4)14-22(26)32-24(28)18(6)9-2/h10,17-18,20-22H,3,8-9,11-15H2,1-2,4-7H3/b19-10-/t17-,18-,20+,21-,22+,26+/m1/s1
InChIKeyOQZKLRWWSFIKGA-UYVQBUFYSA-N
MW464.60 g/mol
LogP4.54
Rot. Bonds9

About 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

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 (PubChem CID 163013029) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163013029
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Namemethyl (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
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@H](C)CC)C1
InChIInChI=1S/C26H40O7/c1-8-17(5)23(27)31-15-26-21(33-26)13-12-19(25(29)30-7)10-11-20(16(3)4)14-22(26)32-24(28)18(6)9-2/h10,17-18,20-22H,3,8-9,11-15H2,1-2,4-7H3/b19-10-/t17-,18-,20+,21-,22+,26+/m1/s1
InChIKeyOQZKLRWWSFIKGA-UYVQBUFYSA-N
XLogP4.54
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 9-acetyloxy-10-(butanoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 162870073
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
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
ethyl N-[(4R)-4-prop-1-en-2-ylcyclohexene-1-carbonyl]carbamate
CID 91137121
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
CID 144949841
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
CID 14216828
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631
ethyl (4R)-4-acetamidocyclohexene-1-carboxylate;pentan-3-ol
CID 156890326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)[C@H](C)CC)[C@@H](OC(=O)[C@H](C)CC)C1.
What is the InChIKey of 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?
The InChIKey is OQZKLRWWSFIKGA-UYVQBUFYSA-N. The full InChI is InChI=1S/C26H40O7/c1-8-17(5)23(27)31-15-26-21(33-26)13-12-19(25(29)30-7)10-11-20(16(3)4)14-22(26)32-24(28)18(6)9-2/h10,17-18,20-22H,3,8-9,11-15H2,1-2,4-7H3/b19-10-/t17-,18-,20+,21-,22+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163013029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).