ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate

C16H26O7 — CID 23629120

IUPACethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-7-19-14(18)9(2)11(17)13-12(22-16(5,6)23-13)10-8-20-15(3,4)21-10/h10-13,17H,2,7-8H2,1,3-6H3/t10-,11+,12-,13+/m1/s1
InChIKeyJNHPYZXKBRFBHN-XQHKEYJVSA-N
MW330.38 g/mol
LogP1.14
Rot. Bonds5

About ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate

ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 23629120) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
PubChem CID23629120
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Nameethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-7-19-14(18)9(2)11(17)13-12(22-16(5,6)23-13)10-8-20-15(3,4)21-10/h10-13,17H,2,7-8H2,1,3-6H3/t10-,11+,12-,13+/m1/s1
InChIKeyJNHPYZXKBRFBHN-XQHKEYJVSA-N
XLogP1.14
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.14
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)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate (CID 23629120) is ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is JNHPYZXKBRFBHN-XQHKEYJVSA-N. The full InChI is InChI=1S/C16H26O7/c1-7-19-14(18)9(2)11(17)13-12(22-16(5,6)23-13)10-8-20-15(3,4)21-10/h10-13,17H,2,7-8H2,1,3-6H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate?
ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(S)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 23629120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).