2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate

C14H20O7 — CID 135012401

IUPAC2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)O[C@H]21
InChIInChI=1S/C14H20O7/c1-5-9(15)18-6-7(2)10(16)11-12-13(14(17-4)21-11)20-8(3)19-12/h5,8,10-14,16H,1-2,6H2,3-4H3/t8?,10-,11-,12+,13+,14+/m1/s1
InChIKeyMQDAUMRQAGIZOS-LOOZGECFSA-N
MW300.31 g/mol
LogP0.13
Rot. Bonds6

About 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate

2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (PubChem CID 135012401) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
PubChem CID135012401
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate
SMILESC=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)O[C@H]21
InChIInChI=1S/C14H20O7/c1-5-9(15)18-6-7(2)10(16)11-12-13(14(17-4)21-11)20-8(3)19-12/h5,8,10-14,16H,1-2,6H2,3-4H3/t8?,10-,11-,12+,13+,14+/m1/s1
InChIKeyMQDAUMRQAGIZOS-LOOZGECFSA-N
XLogP0.13
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The IUPAC name of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate (CID 135012401) is 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is C=CC(=O)OCC(=C)[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)O[C@H]21.
What is the InChIKey of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
The InChIKey is MQDAUMRQAGIZOS-LOOZGECFSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-9(15)18-6-7(2)10(16)11-12-13(14(17-4)21-11)20-8(3)19-12/h5,8,10-14,16H,1-2,6H2,3-4H3/t8?,10-,11-,12+,13+,14+/m1/s1.
What are the key properties of 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate?
2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enyl prop-2-enoate is sourced from PubChem (CID 135012401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).