[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid

C12H16O6 — CID 168912916

IUPAC[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)O[C@@H]1COC2CCOC21
InChIInChI=1S/C9H12O4.C3H4O2/c1-2-8(10)13-7-5-12-6-3-4-11-9(6)7;1-2-3(4)5/h2,6-7,9H,1,3-5H2;2H,1H2,(H,4,5)/t6?,7-,9?;/m1./s1
InChIKeyZCYRJVNSSCOHNX-ODXGJKFXSA-N
MW256.25 g/mol
LogP0.53
Rot. Bonds3

About [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid

[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid (PubChem CID 168912916) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
PubChem CID168912916
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)O[C@@H]1COC2CCOC21
InChIInChI=1S/C9H12O4.C3H4O2/c1-2-8(10)13-7-5-12-6-3-4-11-9(6)7;1-2-3(4)5/h2,6-7,9H,1,3-5H2;2H,1H2,(H,4,5)/t6?,7-,9?;/m1./s1
InChIKeyZCYRJVNSSCOHNX-ODXGJKFXSA-N
XLogP0.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
CID 144610374
3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
CID 123808483
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-prop-2-enoyloxynaphthalene-2-carboxylate;ethane;6-prop-2-enoyloxynaphthalene-2-carboxylic acid
CID 145312732
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 137484809
[(6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 118882980
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
CID 140741031
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-aminobutanoate
CID 176676244
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 166881113
[(3R,4S,5R)-4,5,6-tri(prop-2-enoyloxy)oxan-3-yl] prop-2-enoate
CID 126578301
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
CID 144610414
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127

Frequently Asked Questions

What is the IUPAC name of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid?
The IUPAC name of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid (CID 168912916) is [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)O[C@@H]1COC2CCOC21.
What is the InChIKey of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid?
The InChIKey is ZCYRJVNSSCOHNX-ODXGJKFXSA-N. The full InChI is InChI=1S/C9H12O4.C3H4O2/c1-2-8(10)13-7-5-12-6-3-4-11-9(6)7;1-2-3(4)5/h2,6-7,9H,1,3-5H2;2H,1H2,(H,4,5)/t6?,7-,9?;/m1./s1.
What are the key properties of [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid?
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 168912916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).