[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate

C20H27NO6 — CID 10523635

IUPAC[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate
SMILESC=C[C@H]([C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H27NO6/c1-6-15(21(27-13(2)22)12-14-10-8-7-9-11-14)16-17-18(19(23-5)24-16)26-20(3,4)25-17/h6-11,15-19H,1,12H2,2-5H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyUQQJYPDFXPIOSL-GFEQUFNTSA-N
MW377.44 g/mol
LogP2.41
Rot. Bonds7

About [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate

[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate (PubChem CID 10523635) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate.

Molecular Properties

Compound Name[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate
PubChem CID10523635
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate
SMILESC=C[C@H]([C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H27NO6/c1-6-15(21(27-13(2)22)12-14-10-8-7-9-11-14)16-17-18(19(23-5)24-16)26-20(3,4)25-17/h6-11,15-19H,1,12H2,2-5H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyUQQJYPDFXPIOSL-GFEQUFNTSA-N
XLogP2.41
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate?
The IUPAC name of [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate (CID 10523635) is [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate.
What is the SMILES notation for [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate?
The canonical SMILES for [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate is C=C[C@H]([C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)N(Cc1ccccc1)OC(C)=O.
What is the InChIKey of [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate?
The InChIKey is UQQJYPDFXPIOSL-GFEQUFNTSA-N. The full InChI is InChI=1S/C20H27NO6/c1-6-15(21(27-13(2)22)12-14-10-8-7-9-11-14)16-17-18(19(23-5)24-16)26-20(3,4)25-17/h6-11,15-19H,1,12H2,2-5H3/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate?
[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate has a molecular weight of 377.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate is sourced from PubChem (CID 10523635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).