[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate

C21H26O9 — CID 10982732

IUPAC[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C21H26O9/c1-8(7-22)18(25)29-16-14(27-10(3)23)17-21(5,30-17)15-13-12(9(2)19(26)28-13)11(24)6-20(15,16)4/h11-17,22,24H,1-2,6-7H2,3-5H3/t11-,12+,13-,14-,15+,16-,17+,20+,21-/m0/s1
InChIKeyRWVRLKSNLNVIKQ-NZWPUXTISA-N
MW422.43 g/mol
LogP0.03
Rot. Bonds4

About [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate

[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 10982732) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID10982732
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C21H26O9/c1-8(7-22)18(25)29-16-14(27-10(3)23)17-21(5,30-17)15-13-12(9(2)19(26)28-13)11(24)6-20(15,16)4/h11-17,22,24H,1-2,6-7H2,3-5H3/t11-,12+,13-,14-,15+,16-,17+,20+,21-/m0/s1
InChIKeyRWVRLKSNLNVIKQ-NZWPUXTISA-N
XLogP0.03
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
CID 85410462
[(3aR,4S,5aR,6R,7R,9aS,9bR)-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-(hydroxymethyl)prop-2-enoate
CID 162932294
(4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl) 2-methylprop-2-enoate
CID 163030161
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
(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,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
[(1S,2S,4S,5R,7E,9S,11E,14R,15R)-5-acetyloxy-14-hydroxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 16723450
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 10470746
[(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 127050425
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
CID 162844633

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate (CID 10982732) is [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C.
What is the InChIKey of [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is RWVRLKSNLNVIKQ-NZWPUXTISA-N. The full InChI is InChI=1S/C21H26O9/c1-8(7-22)18(25)29-16-14(27-10(3)23)17-21(5,30-17)15-13-12(9(2)19(26)28-13)11(24)6-20(15,16)4/h11-17,22,24H,1-2,6-7H2,3-5H3/t11-,12+,13-,14-,15+,16-,17+,20+,21-/m0/s1.
What are the key properties of [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate?
[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 422.43 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 10982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).