(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid

C8H12O4 — CID 100945321

IUPAC(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@H]2CCCO[C@H]21
InChIInChI=1S/C8H12O4/c9-8(10)5-4-12-6-2-1-3-11-7(5)6/h5-7H,1-4H2,(H,9,10)/t5-,6-,7-/m0/s1
InChIKeySNJOACVJYLECIQ-ACZMJKKPSA-N
MW172.18 g/mol
LogP0.26
Rot. Bonds1

About (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid

(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid (PubChem CID 100945321) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid
PubChem CID100945321
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@H]2CCCO[C@H]21
InChIInChI=1S/C8H12O4/c9-8(10)5-4-12-6-2-1-3-11-7(5)6/h5-7H,1-4H2,(H,9,10)/t5-,6-,7-/m0/s1
InChIKeySNJOACVJYLECIQ-ACZMJKKPSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Butyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751118
5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid
CID 131751114
rac-(3R,3aS,7aS)-octahydro-1-benzofuran-3-carboxylic acid
CID 124748849
rac-3-[(2R,4S)-4-(methoxycarbonyl)oxolan-2-yl]propanoic acid
CID 132327502
5-(3-(Tert-butoxy)-3-oxopropyl)oxolane-3-carboxylic acid
CID 137838044
Water-dioxan-adipic acid
CID 129776811
(4S,5R)-4-hydroxy-5-(2-methylpropyl)oxolan-2-one
CID 130757623
(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylic acid
CID 134856893
(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 134989246
Octahydrobenzofuran-3-carboxylic acid
CID 102568052
2-Oxooctahydro-1-benzofuran-3-carboxylic acid
CID 246587
(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 (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid?
The IUPAC name of (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid (CID 100945321) is (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid?
The canonical SMILES for (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid is O=C(O)[C@H]1CO[C@H]2CCCO[C@H]21.
What is the InChIKey of (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid?
The InChIKey is SNJOACVJYLECIQ-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12O4/c9-8(10)5-4-12-6-2-1-3-11-7(5)6/h5-7H,1-4H2,(H,9,10)/t5-,6-,7-/m0/s1.
What are the key properties of (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid?
(3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-carboxylic acid is sourced from PubChem (CID 100945321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).