tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate

C12H20O4 — CID 100945317

IUPACtert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CO[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyZOFHKYOCSNEVTD-OPRDCNLKSA-N
MW228.29 g/mol
LogP1.52
Rot. Bonds1

About tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate

tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate (PubChem CID 100945317) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate
PubChem CID100945317
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CO[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C12H20O4/c1-12(2,3)16-11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyZOFHKYOCSNEVTD-OPRDCNLKSA-N
XLogP1.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate with MolForge

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Related Compounds

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
Diethyl tetrahydrofurfurylmalonate
CID 3015896
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
5-(3-(Tert-butoxy)-3-oxopropyl)oxolane-3-carboxylic acid
CID 137838044
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
(3aS,7aS)-7a-methoxy-3a-methyl-3,5,6,7-tetrahydrofuro[3,2-b]pyran-2-one
CID 101836849
(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 134989246
(3aS,7aS)-3a,5,5-trimethyl-3,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135036920
[(2S,3R)-4-hexyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 139265291
9-[(3S,4aR,7aR)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563981
9-[(3S,4aS,7aS)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563982
(3S,4aR,7aR)-3-(8-hydroxyoctyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 101563983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate?
The IUPAC name of tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate (CID 100945317) is tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate?
The canonical SMILES for tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CO[C@@H]2CCCO[C@@H]21.
What is the InChIKey of tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate?
The InChIKey is ZOFHKYOCSNEVTD-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2,3)16-11(13)8-7-15-9-5-4-6-14-10(8)9/h8-10H,4-7H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate?
tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 100945317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).