[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

C20H24O7 — CID 176525601

IUPAC[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C=O)CC/C=C(/C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@@H]12
InChIInChI=1S/C20H24O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8-9,15-18,22-23H,2-4,6-7,10H2,1H3/b11-5-,14-8+/t15-,16-,17+,18+/m0/s1
InChIKeyGCPJCNXGKVLIOY-CRDVENINSA-N
MW376.41 g/mol
LogP1.16
Rot. Bonds5

About [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 176525601) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID176525601
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C=O)CC/C=C(/C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@@H]12
InChIInChI=1S/C20H24O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8-9,15-18,22-23H,2-4,6-7,10H2,1H3/b11-5-,14-8+/t15-,16-,17+,18+/m0/s1
InChIKeyGCPJCNXGKVLIOY-CRDVENINSA-N
XLogP1.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate with MolForge

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Related Compounds

(10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 3,4-dihydroxy-2-methylidenebutanoate
CID 85387224
[(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 6475844
[(E)-2-[[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]oxycarbonyl]-4-hydroxybut-2-enyl] 3,4-dihydroxy-2-methylidenebutanoate
CID 14543599
[(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 6475845
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
[(3aS,4R,6Z,10Z,11aR)-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 163062277
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162936799
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate (CID 176525601) is [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate is C=C1C(=O)O[C@@H]2/C=C(/C=O)CC/C=C(/C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@@H]12.
What is the InChIKey of [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is GCPJCNXGKVLIOY-CRDVENINSA-N. The full InChI is InChI=1S/C20H24O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8-9,15-18,22-23H,2-4,6-7,10H2,1H3/b11-5-,14-8+/t15-,16-,17+,18+/m0/s1.
What are the key properties of [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
[(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 376.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6Z,10E,11aR)-10-formyl-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 176525601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).