[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate

C20H34O8 — CID 102056148

IUPAC[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1[C@H](O)[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O
InChIInChI=1S/C20H34O8/c1-7-12(6)20(25)28-19-15(23)17(26-9-11(4)5)14(22)18(16(19)24)27-13(21)8-10(2)3/h8,11-12,14-19,22-24H,7,9H2,1-6H3/t12?,14-,15-,16+,17-,18-,19+/m1/s1
InChIKeyKXWKKUCWDQQCSU-QBBGYUDZSA-N
MW402.48 g/mol
LogP0.96
Rot. Bonds8

About [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate

[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate (PubChem CID 102056148) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
PubChem CID102056148
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1[C@H](O)[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O
InChIInChI=1S/C20H34O8/c1-7-12(6)20(25)28-19-15(23)17(26-9-11(4)5)14(22)18(16(19)24)27-13(21)8-10(2)3/h8,11-12,14-19,22-24H,7,9H2,1-6H3/t12?,14-,15-,16+,17-,18-,19+/m1/s1
InChIKeyKXWKKUCWDQQCSU-QBBGYUDZSA-N
XLogP0.96
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate with MolForge

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Related Compounds

[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
(5-hydroxyoxolan-3-yl) 2-methylbutanoate
CID 59372752
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
piperidin-4-yl 2-methylbutanoate
CID 18987401
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(1,1-dioxothian-4-yl) 2-methylbutanoate
CID 166570819
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate (CID 102056148) is [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1[C@H](O)[C@H](OCC(C)C)[C@@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate?
The InChIKey is KXWKKUCWDQQCSU-QBBGYUDZSA-N. The full InChI is InChI=1S/C20H34O8/c1-7-12(6)20(25)28-19-15(23)17(26-9-11(4)5)14(22)18(16(19)24)27-13(21)8-10(2)3/h8,11-12,14-19,22-24H,7,9H2,1-6H3/t12?,14-,15-,16+,17-,18-,19+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate?
[(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate has a molecular weight of 402.48 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6R)-2,4,6-trihydroxy-3-(3-methylbut-2-enoyloxy)-5-(2-methylpropoxy)cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 102056148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).