[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate

C22H30O8 — CID 163033919

IUPAC[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2C/C(CO)=C\CC[C@@](C)(O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12
InChIInChI=1S/C22H30O8/c1-5-16(12-28-14(3)24)21(26)30-18-10-22(4,27)8-6-7-15(11-23)9-17-19(18)13(2)20(25)29-17/h5,7,17-19,23,27H,2,6,8-12H2,1,3-4H3/b15-7+,16-5-/t17-,18-,19+,22+/m0/s1
InChIKeyMXSFJGBBCLJHSF-JARQZZONSA-N
MW422.47 g/mol
LogP1.75
Rot. Bonds5

About [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate

[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate (PubChem CID 163033919) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
PubChem CID163033919
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@H]2C/C(CO)=C\CC[C@@](C)(O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12
InChIInChI=1S/C22H30O8/c1-5-16(12-28-14(3)24)21(26)30-18-10-22(4,27)8-6-7-15(11-23)9-17-19(18)13(2)20(25)29-17/h5,7,17-19,23,27H,2,6,8-12H2,1,3-4H3/b15-7+,16-5-/t17-,18-,19+,22+/m0/s1
InChIKeyMXSFJGBBCLJHSF-JARQZZONSA-N
XLogP1.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.75
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 [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate with MolForge

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Related Compounds

[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[11-acetyloxy-10-(acetyloxymethyl)-6,8-dihydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162863444
[(1R,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 162984523
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599
[(9Z)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 177427754
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
[(3aR,4S,5R,5aS,8aR,8bR)-5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162965342
[5-(hydroxymethyl)-5,8-dimethyl-3-methylidene-2-oxo-3a,4,5a,6,8a,8b-hexahydrocyclopenta[g][1]benzofuran-4-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162965341
(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
CID 162853790
[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 162906042
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate
CID 10894738
[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate
CID 127050887

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate (CID 163033919) is [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)O[C@H]2C/C(CO)=C\CC[C@@](C)(O)C[C@H](OC(=O)/C(=C\C)COC(C)=O)[C@H]12.
What is the InChIKey of [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
The InChIKey is MXSFJGBBCLJHSF-JARQZZONSA-N. The full InChI is InChI=1S/C22H30O8/c1-5-16(12-28-14(3)24)21(26)30-18-10-22(4,27)8-6-7-15(11-23)9-17-19(18)13(2)20(25)29-17/h5,7,17-19,23,27H,2,6,8-12H2,1,3-4H3/b15-7+,16-5-/t17-,18-,19+,22+/m0/s1.
What are the key properties of [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate?
[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate has a molecular weight of 422.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 163033919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).