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

C14H22O7 — CID 102156385

IUPACethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10-11(13(17-5)19-9)21-14(3,4)20-10/h8-11,13,15H,2,6H2,1,3-5H3/t8-,9+,10-,11-,13-/m0/s1
InChIKeyHUHUAQBBGKIFJK-FBUUZDRASA-N
MW302.32 g/mol
LogP0.36
Rot. Bonds5

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

ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 102156385) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate
PubChem CID102156385
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10-11(13(17-5)19-9)21-14(3,4)20-10/h8-11,13,15H,2,6H2,1,3-5H3/t8-,9+,10-,11-,13-/m0/s1
InChIKeyHUHUAQBBGKIFJK-FBUUZDRASA-N
XLogP0.36
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate (CID 102156385) is ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is HUHUAQBBGKIFJK-FBUUZDRASA-N. The full InChI is InChI=1S/C14H22O7/c1-6-18-12(16)7(2)8(15)9-10-11(13(17-5)19-9)21-14(3,4)20-10/h8-11,13,15H,2,6H2,1,3-5H3/t8-,9+,10-,11-,13-/m0/s1.
What are the key properties of ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate?
ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 302.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 102156385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).