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

C16H24O7 — CID 101472098

IUPACethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,14H,6,9H2,1-5H3/b8-7-/t10-,11+,14-/m0/s1
InChIKeyLLAQVJAMWKAGSP-UGDOHQCHSA-N
MW328.36 g/mol
LogP1.35
Rot. Bonds5

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

ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 101472098) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID101472098
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Nameethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H24O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,14H,6,9H2,1-5H3/b8-7-/t10-,11+,14-/m0/s1
InChIKeyLLAQVJAMWKAGSP-UGDOHQCHSA-N
XLogP1.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
ethyl (E)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101472097
3-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2H-furan-5-one
CID 135038491
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10500223
ethyl (E)-3-[(4S,5S)-5-(2-acetyloxyacetyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 10935924
ethyl (E)-2-acetyloxy-3-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11037384
ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11404244
methyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]prop-2-enoate
CID 11461997
methyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]prop-2-enoate
CID 12112812
(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-2H-furan-5-one
CID 23260390

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 101472098) is ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C(=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is LLAQVJAMWKAGSP-UGDOHQCHSA-N. The full InChI is InChI=1S/C16H24O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,14H,6,9H2,1-5H3/b8-7-/t10-,11+,14-/m0/s1.
What are the key properties of ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 328.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 101472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).