ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate

C16H28N2O7S — CID 57270426

IUPACethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)C[C@@H]1OC[C@@H](CNS(N)(=O)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H28N2O7S/c1-5-22-13(19)7-10(2)6-12-15-14(24-16(3,4)25-15)11(9-23-12)8-18-26(17,20)21/h7,11-12,14-15,18H,5-6,8-9H2,1-4H3,(H2,17,20,21)/t11-,12+,14-,15+/m1/s1
InChIKeyDXZWRXUKWRFMRU-OSRDXIQISA-N
MW392.47 g/mol
LogP0.21
Rot. Bonds7

About ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate

ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (PubChem CID 57270426) has the molecular formula C16H28N2O7S and a molecular weight of 392.47 g/mol. Its IUPAC name is ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
PubChem CID57270426
Molecular FormulaC16H28N2O7S
Molecular Weight392.47 g/mol
Exact Mass392.16
IUPAC Nameethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)C[C@@H]1OC[C@@H](CNS(N)(=O)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H28N2O7S/c1-5-22-13(19)7-10(2)6-12-15-14(24-16(3,4)25-15)11(9-23-12)8-18-26(17,20)21/h7,11-12,14-15,18H,5-6,8-9H2,1-4H3,(H2,17,20,21)/t11-,12+,14-,15+/m1/s1
InChIKeyDXZWRXUKWRFMRU-OSRDXIQISA-N
XLogP0.21
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
CID 45358459
methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
CID 5365345
4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid
CID 57056464
potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 169442673
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
CID 54191556
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (CID 57270426) is ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is CCOC(=O)C=C(C)C[C@@H]1OC[C@@H](CNS(N)(=O)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The InChIKey is DXZWRXUKWRFMRU-OSRDXIQISA-N. The full InChI is InChI=1S/C16H28N2O7S/c1-5-22-13(19)7-10(2)6-12-15-14(24-16(3,4)25-15)11(9-23-12)8-18-26(17,20)21/h7,11-12,14-15,18H,5-6,8-9H2,1-4H3,(H2,17,20,21)/t11-,12+,14-,15+/m1/s1.
What are the key properties of ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate has a molecular weight of 392.47 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 57270426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).