(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid

C8H12O4 — CID 100658244

IUPAC(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid
SMILESO=C(O)[C@@H]1OC[C@H]2COCC[C@@H]21
InChIInChI=1S/C8H12O4/c9-8(10)7-6-1-2-11-3-5(6)4-12-7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1
InChIKeyCXVDZTINHSQBKZ-DSYKOEDSSA-N
MW172.18 g/mol
LogP0.12
Rot. Bonds1

About (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid

(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid (PubChem CID 100658244) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid
PubChem CID100658244
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid
SMILESO=C(O)[C@@H]1OC[C@H]2COCC[C@@H]21
InChIInChI=1S/C8H12O4/c9-8(10)7-6-1-2-11-3-5(6)4-12-7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1
InChIKeyCXVDZTINHSQBKZ-DSYKOEDSSA-N
XLogP0.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid with MolForge

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-carboxylic acid
CID 119031456
(1R,2S,3R,4S)-3-[[(1R,3aS,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 166262326
4-cyclobutyloxane-3-carboxylic acid
CID 84769408
(Z)-3-[(3S)-oxolan-3-yl]prop-2-enoic acid
CID 124583830
3a,4,5,6a-tetrahydro-3H-furo[2,3-c]dioxole-3-carboxylic acid
CID 87767546
N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxamide
CID 136543616
(3S)-3-[(2R)-oxiran-2-yl]oxolane
CID 94590793
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
(2S,3S)-3-aminooxetane-2-carboxylic acid
CID 55273860
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-4-carboxylic acid
CID 83915202
(1R,3aR,7aS)-N-cyclopentyl-N-[(2-methylquinolin-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxamide
CID 129345342
5-oxo-3-(oxolan-3-yl)pyrrolidine-2-carboxylic acid
CID 105360004

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid?
The IUPAC name of (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid (CID 100658244) is (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid.
What is the SMILES notation for (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid?
The canonical SMILES for (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid is O=C(O)[C@@H]1OC[C@H]2COCC[C@@H]21.
What is the InChIKey of (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid?
The InChIKey is CXVDZTINHSQBKZ-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O4/c9-8(10)7-6-1-2-11-3-5(6)4-12-7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-/m1/s1.
What are the key properties of (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid?
(1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyran-1-carboxylic acid is sourced from PubChem (CID 100658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).