(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate

C21H26O8 — CID 162870128

IUPAC(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate
SMILESC=C1C(=O)OC2C=C(C)C(O)CC=C(C)CC(OC(=O)C(=CCO)OC(C)=O)C12
InChIInChI=1S/C21H26O8/c1-11-5-6-15(24)12(2)10-18-19(13(3)20(25)28-18)17(9-11)29-21(26)16(7-8-22)27-14(4)23/h5,7,10,15,17-19,22,24H,3,6,8-9H2,1-2,4H3
InChIKeyKFCKDZJAJBJSKU-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.48
Rot. Bonds4

About (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate

(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate (PubChem CID 162870128) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate.

Molecular Properties

Compound Name(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate
PubChem CID162870128
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate
SMILESC=C1C(=O)OC2C=C(C)C(O)CC=C(C)CC(OC(=O)C(=CCO)OC(C)=O)C12
InChIInChI=1S/C21H26O8/c1-11-5-6-15(24)12(2)10-18-19(13(3)20(25)28-18)17(9-11)29-21(26)16(7-8-22)27-14(4)23/h5,7,10,15,17-19,22,24H,3,6,8-9H2,1-2,4H3
InChIKeyKFCKDZJAJBJSKU-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4R,6Z,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-acetyloxy-4-hydroxybut-2-enoate
CID 162870129
[(3aR,4R,6E,9R,10Z,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 162848252
[(4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 118701664
[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 5281453
[(4R,6Z,9R,10E,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44634644
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
(9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 75051469
[(6Z,10Z)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate
CID 90473180
[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxobut-2-enoate
CID 163050411
[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
CID 162902731
[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 171703349
[(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

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate?
The IUPAC name of (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate (CID 162870128) is (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate.
What is the SMILES notation for (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate?
The canonical SMILES for (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate is C=C1C(=O)OC2C=C(C)C(O)CC=C(C)CC(OC(=O)C(=CCO)OC(C)=O)C12.
What is the InChIKey of (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate?
The InChIKey is KFCKDZJAJBJSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-11-5-6-15(24)12(2)10-18-19(13(3)20(25)28-18)17(9-11)29-21(26)16(7-8-22)27-14(4)23/h5,7,10,15,17-19,22,24H,3,6,8-9H2,1-2,4H3.
What are the key properties of (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate?
(9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate has a molecular weight of 406.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-acetyloxy-4-hydroxybut-2-enoate is sourced from PubChem (CID 162870128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).