(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid

C12H18O6 — CID 10848784

IUPAC(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid
SMILESC=C[C@@H](C(=O)O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O6/c1-5-6(10(13)14)7-8-9(11(15-4)16-7)18-12(2,3)17-8/h5-9,11H,1H2,2-4H3,(H,13,14)/t6-,7-,8-,9-,11-/m1/s1
InChIKeyWHWVMOKGRIOXQV-UEWQFTGXSA-N
MW258.27 g/mol
LogP0.76
Rot. Bonds4

About (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid

(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid (PubChem CID 10848784) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid
PubChem CID10848784
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid
SMILESC=C[C@@H](C(=O)O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O6/c1-5-6(10(13)14)7-8-9(11(15-4)16-7)18-12(2,3)17-8/h5-9,11H,1H2,2-4H3,(H,13,14)/t6-,7-,8-,9-,11-/m1/s1
InChIKeyWHWVMOKGRIOXQV-UEWQFTGXSA-N
XLogP0.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid?
The IUPAC name of (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid (CID 10848784) is (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid.
What is the SMILES notation for (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid?
The canonical SMILES for (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid is C=C[C@@H](C(=O)O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid?
The InChIKey is WHWVMOKGRIOXQV-UEWQFTGXSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-6(10(13)14)7-8-9(11(15-4)16-7)18-12(2,3)17-8/h5-9,11H,1H2,2-4H3,(H,13,14)/t6-,7-,8-,9-,11-/m1/s1.
What are the key properties of (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid?
(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-enoic acid is sourced from PubChem (CID 10848784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).