[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate

C27H41NO7 — CID 162889728

IUPAC[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1=CCCC(C)=CC2OC(=O)C(CN3CCCCC3)C2C(O)C1OC(C)=O
InChIInChI=1S/C27H41NO7/c1-5-18(3)26(31)33-16-20-11-9-10-17(2)14-22-23(24(30)25(20)34-19(4)29)21(27(32)35-22)15-28-12-7-6-8-13-28/h11,14,18,21-25,30H,5-10,12-13,15-16H2,1-4H3
InChIKeyJFBIUVKGFWELMB-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.18
Rot. Bonds7

About [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate

[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate (PubChem CID 162889728) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate
PubChem CID162889728
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1=CCCC(C)=CC2OC(=O)C(CN3CCCCC3)C2C(O)C1OC(C)=O
InChIInChI=1S/C27H41NO7/c1-5-18(3)26(31)33-16-20-11-9-10-17(2)14-22-23(24(30)25(20)34-19(4)29)21(27(32)35-22)15-28-12-7-6-8-13-28/h11,14,18,21-25,30H,5-10,12-13,15-16H2,1-4H3
InChIKeyJFBIUVKGFWELMB-UHFFFAOYSA-N
XLogP3.18
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate with MolForge

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Related Compounds

(3R,3aS,6Z,10E,11aR)-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 23376413
[(3aR,4S,5R,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate
CID 162984397
[(3aS,4R,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937057
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937055
(3aR,4R,6E,10E,11aR)-10-methyl-4-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163052015
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
(3R,3aR,4R,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-(morpholin-4-ylmethyl)-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6545889
[(3aS,6Z,10E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl (2R)-2-methylbutanoate
CID 162914351
4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 71439886
[4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylbut-2-enoate
CID 162930615
4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163031822
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate?
The IUPAC name of [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate (CID 162889728) is [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate?
The canonical SMILES for [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCC1=CCCC(C)=CC2OC(=O)C(CN3CCCCC3)C2C(O)C1OC(C)=O.
What is the InChIKey of [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate?
The InChIKey is JFBIUVKGFWELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO7/c1-5-18(3)26(31)33-16-20-11-9-10-17(2)14-22-23(24(30)25(20)34-19(4)29)21(27(32)35-22)15-28-12-7-6-8-13-28/h11,14,18,21-25,30H,5-10,12-13,15-16H2,1-4H3.
What are the key properties of [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate?
[5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate has a molecular weight of 491.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-hydroxy-10-methyl-2-oxo-3-(piperidin-1-ylmethyl)-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 162889728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).