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

C23H29ClO10 — CID 51693124

IUPACmethyl (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
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
InChIInChI=1S/C23H29ClO10/c1-10-14-16(33-21(28)23(5,29)11(2)24)15(31-12(3)25)13(20(27)30-6)8-7-9-22(4)18(34-22)17(14)32-19(10)26/h8,11,14-18,29H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16+,17-,18+,22+,23+/m0/s1
InChIKeyMSWKJHPZUAQCMP-KBEZOMMFSA-N
MW500.93 g/mol
LogP1.36
Rot. Bonds5

About 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

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 (PubChem CID 51693124) has the molecular formula C23H29ClO10 and a molecular weight of 500.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID51693124
Molecular FormulaC23H29ClO10
Molecular Weight500.93 g/mol
Exact Mass500.14
IUPAC Namemethyl (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
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
InChIInChI=1S/C23H29ClO10/c1-10-14-16(33-21(28)23(5,29)11(2)24)15(31-12(3)25)13(20(27)30-6)8-7-9-22(4)18(34-22)17(14)32-19(10)26/h8,11,14-18,29H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16+,17-,18+,22+,23+/m0/s1
InChIKeyMSWKJHPZUAQCMP-KBEZOMMFSA-N
XLogP1.36
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 95400936
methyl (1S,2S,4R,7E,9S,10S,11R)-10-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162980497
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
[(1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 162858452
methyl (1S,2R,4S,5R,7E,9R,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-5-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 122178697
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
methyl (1R,2S,6R,7R,9S)-7-[(2S)-2-hydroxy-2-methylbut-3-enoyl]oxy-9-methyl-5-methylidene-4-oxo-3,14-dioxatricyclo[7.4.1.02,6]tetradec-12-ene-13-carboxylate
CID 163044060
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)[C@H](C)Cl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is MSWKJHPZUAQCMP-KBEZOMMFSA-N. The full InChI is InChI=1S/C23H29ClO10/c1-10-14-16(33-21(28)23(5,29)11(2)24)15(31-12(3)25)13(20(27)30-6)8-7-9-22(4)18(34-22)17(14)32-19(10)26/h8,11,14-18,29H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16+,17-,18+,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 500.93 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).