[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate

C20H30O8 — CID 162872635

IUPAC[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C20H30O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h9-14,23-25H,6-8H2,1-5H3/t9?,10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1
InChIKeyJOBAOHFOADHRSC-HELQHENCSA-N
MW398.45 g/mol
LogP0.30
Rot. Bonds3

About [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate

[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate (PubChem CID 162872635) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
PubChem CID162872635
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C20H30O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h9-14,23-25H,6-8H2,1-5H3/t9?,10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1
InChIKeyJOBAOHFOADHRSC-HELQHENCSA-N
XLogP0.30
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate with MolForge

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Related Compounds

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CID 14021395
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
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CID 163025255
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
CID 22082246
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 162842696
(2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl) acetate
CID 3438129
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) acetate
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[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
CID 162917537
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
[(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 163049015

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate?
The IUPAC name of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate (CID 162872635) is [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]23O[C@H]2C[C@](C)(O)[C@]3(O)[C@H]2OC(=O)[C@@H](C)[C@H]12.
What is the InChIKey of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate?
The InChIKey is JOBAOHFOADHRSC-HELQHENCSA-N. The full InChI is InChI=1S/C20H30O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h9-14,23-25H,6-8H2,1-5H3/t9?,10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1.
What are the key properties of [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate?
[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate has a molecular weight of 398.45 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylbutanoate is sourced from PubChem (CID 162872635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).