[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate

C20H24O7 — CID 100984365

IUPAC[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]1C(=O)O[C@@]3(C)CC[C@@H]1[C@@H]23
InChIInChI=1S/C20H24O7/c1-5-8(2)17(22)26-16-11-9(3)18(23)25-15(11)13-10-6-7-20(13,4)27-19(24)12(10)14(16)21/h5,10-16,21H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13-,14+,15-,16-,20-/m0/s1
InChIKeyMUHBGPCDKPLZGI-MCESGJDGSA-N
MW376.41 g/mol
LogP1.29
Rot. Bonds2

About [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 100984365) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID100984365
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]1C(=O)O[C@@]3(C)CC[C@@H]1[C@@H]23
InChIInChI=1S/C20H24O7/c1-5-8(2)17(22)26-16-11-9(3)18(23)25-15(11)13-10-6-7-20(13,4)27-19(24)12(10)14(16)21/h5,10-16,21H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13-,14+,15-,16-,20-/m0/s1
InChIKeyMUHBGPCDKPLZGI-MCESGJDGSA-N
XLogP1.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4S,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137654746
[(3aR,5R,5aS,6S,8aR,9S,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 44559333
Eupatoroxin
CID 5281462
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
CID 145952276
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145953338
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
CID 145954244
[(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145960558
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145962499
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] 3-methylbut-2-enoate
CID 145978860
Eupatundin
CID 5281464
Eupalinilide I
CID 11292780
10-epi-Eupatoroxin
CID 5281463

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate (CID 100984365) is [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]1C(=O)O[C@@]3(C)CC[C@@H]1[C@@H]23.
What is the InChIKey of [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is MUHBGPCDKPLZGI-MCESGJDGSA-N. The full InChI is InChI=1S/C20H24O7/c1-5-8(2)17(22)26-16-11-9(3)18(23)25-15(11)13-10-6-7-20(13,4)27-19(24)12(10)14(16)21/h5,10-16,21H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13-,14+,15-,16-,20-/m0/s1.
What are the key properties of [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,7S,8S,9R,10R,13S)-9-hydroxy-13-methyl-6-methylidene-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 100984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).