[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C21H26O8 — CID 162859491

IUPAC[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(CO)=C21
InChIInChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3/b12-6-,17-9?/t14-,16+,21-/m0/s1
InChIKeyGDVYNDCBHXBMIJ-LXKCXQKNSA-N
MW406.43 g/mol
LogP1.63
Rot. Bonds4

About [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 162859491) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID162859491
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(CO)=C21
InChIInChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3/b12-6-,17-9?/t14-,16+,21-/m0/s1
InChIKeyGDVYNDCBHXBMIJ-LXKCXQKNSA-N
XLogP1.63
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(4S,6E,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162859492
[(1S,2E,8S,10R,11R)-10,11-dihydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 131884803
[(1S,2E,8R,10R,11S)-6-(ethoxymethyl)-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 162895191
[(1R,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162865584
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162903676
[(1S,2E,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044262
[(1S,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044263
[(1S,2E,8R,10S,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 162903398
[10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162989038
[(1S,2E,8S,10R,11R)-10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] acetate
CID 163000039
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(1S,2E,8R,10R,11R)-6-(acetyloxymethyl)-10-hydroxy-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
CID 163020865

Frequently Asked Questions

What is the IUPAC name of [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 162859491) is [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)C=C2OC(=O)C(CO)=C21.
What is the InChIKey of [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is GDVYNDCBHXBMIJ-LXKCXQKNSA-N. The full InChI is InChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3/b12-6-,17-9?/t14-,16+,21-/m0/s1.
What are the key properties of [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 406.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162859491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).