methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

C28H34O12 — CID 162932695

IUPACmethyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@H]12
InChIInChI=1S/C28H34O12/c1-9-12(2)24(30)39-22-17(26(32)35-8)11-19-21(37-19)13(3)10-18-20(14(4)25(31)38-18)23(22)40-27(33)28(7,34)15(5)36-16(6)29/h9-11,15,18-23,34H,4H2,1-3,5-8H3/b12-9+,13-10+,17-11+/t15-,18+,19+,20+,21-,22-,23-,28-/m0/s1
InChIKeyIPDIYYIXBGPPQF-YEHCFEOHSA-N
MW562.57 g/mol
LogP1.40
Rot. Bonds7

About methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate (PubChem CID 162932695) has the molecular formula C28H34O12 and a molecular weight of 562.57 g/mol. Its IUPAC name is methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
PubChem CID162932695
Molecular FormulaC28H34O12
Molecular Weight562.57 g/mol
Exact Mass562.21
IUPAC Namemethyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@H]12
InChIInChI=1S/C28H34O12/c1-9-12(2)24(30)39-22-17(26(32)35-8)11-19-21(37-19)13(3)10-18-20(14(4)25(31)38-18)23(22)40-27(33)28(7,34)15(5)36-16(6)29/h9-11,15,18-23,34H,4H2,1-3,5-8H3/b12-9+,13-10+,17-11+/t15-,18+,19+,20+,21-,22-,23-,28-/m0/s1
InChIKeyIPDIYYIXBGPPQF-YEHCFEOHSA-N
XLogP1.40
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate with MolForge

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Related Compounds

methyl (3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-4-(3-chloro-2-hydroxy-2-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 102004572
methyl 10-acetyloxy-9-[2-hydroxy-2-methyl-3-[10-methyl-4-(2-methylbut-2-enoyloxy)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbonyl]oxybutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162813220
(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163040447
[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163103472
methyl (3aR,4R,5R,6E,10E,11aS)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297497
methyl (3aS,4S,5S,6E,10E,11aR)-5-acetyloxy-4-[(E)-4-hydroxy-2-methylbut-2-enoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 22297496
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10716200
methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
CID 122178696
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049
methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162924764
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2R,3R)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 125115536
methyl (1S,2R,4R,7E,9S,10R,11R)-9-acetyloxy-10-[(2S,3S)-3-chloro-2-hydroxy-2-methylbutanoyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 51693124

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The IUPAC name of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate (CID 162932695) is methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The canonical SMILES for methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate is C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)OC(C)=O)[C@H]12.
What is the InChIKey of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The InChIKey is IPDIYYIXBGPPQF-YEHCFEOHSA-N. The full InChI is InChI=1S/C28H34O12/c1-9-12(2)24(30)39-22-17(26(32)35-8)11-19-21(37-19)13(3)10-18-20(14(4)25(31)38-18)23(22)40-27(33)28(7,34)15(5)36-16(6)29/h9-11,15,18-23,34H,4H2,1-3,5-8H3/b12-9+,13-10+,17-11+/t15-,18+,19+,20+,21-,22-,23-,28-/m0/s1.
What are the key properties of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate has a molecular weight of 562.57 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2E,4S,6R,7E,9S,10S,11R)-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-9-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate is sourced from PubChem (CID 162932695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).