[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate

C20H24O7 — CID 10833346

IUPAC[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H]1O[C@H]1[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C20H24O7/c1-6-8-12(21)20(24)11(5)14-15(25-14)13-10(4)19(23)26-16(13)17(20)27-18(22)9(3)7-2/h6-8,11,13-17,24H,4H2,1-3,5H3/b8-6+,9-7-/t11-,13+,14-,15+,16+,17-,20+/m0/s1
InChIKeyBHTATZDUYXWHPP-SEJMQKBLSA-N
MW376.41 g/mol
LogP1.26
Rot. Bonds4

About [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate

[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10833346) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID10833346
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H]1O[C@H]1[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C20H24O7/c1-6-8-12(21)20(24)11(5)14-15(25-14)13-10(4)19(23)26-16(13)17(20)27-18(22)9(3)7-2/h6-8,11,13-17,24H,4H2,1-3,5H3/b8-6+,9-7-/t11-,13+,14-,15+,16+,17-,20+/m0/s1
InChIKeyBHTATZDUYXWHPP-SEJMQKBLSA-N
XLogP1.26
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,6S,7S,8S,8aR)-7-[(Z)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbut-2-enoate
CID 162923909
(4-ethenyl-4-methyl-3,8-dimethylidene-2,7-dioxo-5,5a,8a,8b-tetrahydro-3aH-furo[2,3-g][1]benzofuran-5-yl) 2-methylbut-2-enoate
CID 162998757
[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
CID 162860913
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 14486969
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
CID 123441477
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
(11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 3483303
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate (CID 10833346) is [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@H]1[C@H]1O[C@H]1[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C.
What is the InChIKey of [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is BHTATZDUYXWHPP-SEJMQKBLSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-8-12(21)20(24)11(5)14-15(25-14)13-10(4)19(23)26-16(13)17(20)27-18(22)9(3)7-2/h6-8,11,13-17,24H,4H2,1-3,5H3/b8-6+,9-7-/t11-,13+,14-,15+,16+,17-,20+/m0/s1.
What are the key properties of [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate?
[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10833346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).