[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

C20H28O7 — CID 74218926

IUPAC[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(C)C21)C(O)CO
InChIInChI=1S/C20H28O7/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/h5,8,13,15-18,21-23H,2,4,6-7,9-10H2,1,3H3
InChIKeyIEIQVTKGRCQFFO-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.03
Rot. Bonds5

About [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 74218926) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
PubChem CID74218926
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(C)C21)C(O)CO
InChIInChI=1S/C20H28O7/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/h5,8,13,15-18,21-23H,2,4,6-7,9-10H2,1,3H3
InChIKeyIEIQVTKGRCQFFO-UHFFFAOYSA-N
XLogP1.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate with MolForge

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Related Compounds

[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163103706
[(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
(3aR,4S,6Z,10E,11aR)-4-hydroxy-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 177438384
[(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
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
(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,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
[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
(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163080327
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
(3S,4S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
CID 163194757
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163005600

Frequently Asked Questions

What is the IUPAC name of [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate (CID 74218926) is [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(C)C21)C(O)CO.
What is the InChIKey of [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is IEIQVTKGRCQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/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/h5,8,13,15-18,21-23H,2,4,6-7,9-10H2,1,3H3.
What are the key properties of [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate?
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 380.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 74218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).