[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate

C25H38O6 — CID 162998773

IUPAC[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@H](C)[C@H]1[C@@H](O)[C@H]2O[C@@]2(C)CC/C=C(\C)C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C25H38O6/c1-8-16(4)23(27)29-14-18(6)20-19(30-24(28)17(5)9-2)13-15(3)11-10-12-25(7)22(31-25)21(20)26/h8-9,11,18-22,26H,10,12-14H2,1-7H3/b15-11+,16-8-,17-9-/t18-,19+,20-,21-,22-,25+/m1/s1
InChIKeyAIYUBYPLDAUXRO-CDZJPZBWSA-N
MW434.57 g/mol
LogP4.27
Rot. Bonds6

About [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate

[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate (PubChem CID 162998773) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
PubChem CID162998773
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@H](C)[C@H]1[C@@H](O)[C@H]2O[C@@]2(C)CC/C=C(\C)C[C@@H]1OC(=O)/C(C)=C\C
InChIInChI=1S/C25H38O6/c1-8-16(4)23(27)29-14-18(6)20-19(30-24(28)17(5)9-2)13-15(3)11-10-12-25(7)22(31-25)21(20)26/h8-9,11,18-22,26H,10,12-14H2,1-7H3/b15-11+,16-8-,17-9-/t18-,19+,20-,21-,22-,25+/m1/s1
InChIKeyAIYUBYPLDAUXRO-CDZJPZBWSA-N
XLogP4.27
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 162892315
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
CID 163029056
[(1R,2R,3R,4S,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 129445516
[(1S,2R,3S,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 18397966
[(1R,2R,3R,4R,6Z,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3,4,5-trimethoxybenzoate
CID 125357671
[(1R,2R,3R,4R,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-hydroxy-4-methoxybenzoate
CID 163018285
(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
CID 162853790
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(1R,2S,4R,10R)-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 4-hydroxybenzoate
CID 163039269

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate (CID 162998773) is [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@H](C)[C@H]1[C@@H](O)[C@H]2O[C@@]2(C)CC/C=C(\C)C[C@@H]1OC(=O)/C(C)=C\C.
What is the InChIKey of [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate?
The InChIKey is AIYUBYPLDAUXRO-CDZJPZBWSA-N. The full InChI is InChI=1S/C25H38O6/c1-8-16(4)23(27)29-14-18(6)20-19(30-24(28)17(5)9-2)13-15(3)11-10-12-25(7)22(31-25)21(20)26/h8-9,11,18-22,26H,10,12-14H2,1-7H3/b15-11+,16-8-,17-9-/t18-,19+,20-,21-,22-,25+/m1/s1.
What are the key properties of [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate?
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate has a molecular weight of 434.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162998773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).