(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione

C16H27NO5 — CID 163082273

IUPAC(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
SMILESCCCCCC[C@@]1(C)O[C@H]2[C@@](O)(C(=O)N[C@@]2(O)C(C)C)C1=O
InChIInChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4)11(18)15(20)12(22-14)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14+,15+,16+/m0/s1
InChIKeyZTFGMRBFFSNYSL-LCGIIJARSA-N
MW313.39 g/mol
LogP0.89
Rot. Bonds6

About (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione

(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione (PubChem CID 163082273) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione.

Molecular Properties

Compound Name(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
PubChem CID163082273
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
SMILESCCCCCC[C@@]1(C)O[C@H]2[C@@](O)(C(=O)N[C@@]2(O)C(C)C)C1=O
InChIInChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4)11(18)15(20)12(22-14)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14+,15+,16+/m0/s1
InChIKeyZTFGMRBFFSNYSL-LCGIIJARSA-N
XLogP0.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(1S,4R,7S,8S)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 10538933
(1S,4R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 139586287
Euvesperin A
CID 139589384
Euvesperin B
CID 139589385
(1S,4R,7S,8S)-7-[(2R)-butan-2-yl]-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104823
(1S,4R,7S,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 9992520
4-Hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 78302110
(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 162816344
7-Butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104822
(2S,3aR,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 177395847

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione?
The IUPAC name of (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione (CID 163082273) is (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione.
What is the SMILES notation for (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione?
The canonical SMILES for (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione is CCCCCC[C@@]1(C)O[C@H]2[C@@](O)(C(=O)N[C@@]2(O)C(C)C)C1=O.
What is the InChIKey of (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione?
The InChIKey is ZTFGMRBFFSNYSL-LCGIIJARSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4)11(18)15(20)12(22-14)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14+,15+,16+/m0/s1.
What are the key properties of (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione?
(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione has a molecular weight of 313.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione is sourced from PubChem (CID 163082273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).