ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

C18H22O5 — CID 11347701

IUPACethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H22O5/c1-4-20-14(19)11-10-13-16-17(23-18(2,3)22-16)15(21-13)12-8-6-5-7-9-12/h5-11,13,15-17H,4H2,1-3H3/b11-10-/t13-,15-,16+,17-/m0/s1
InChIKeyKAAGADYAGGRVPO-BNRYIKEUSA-N
MW318.37 g/mol
LogP2.77
Rot. Bonds4

About ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 11347701) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
PubChem CID11347701
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H22O5/c1-4-20-14(19)11-10-13-16-17(23-18(2,3)22-16)15(21-13)12-8-6-5-7-9-12/h5-11,13,15-17H,4H2,1-3H3/b11-10-/t13-,15-,16+,17-/m0/s1
InChIKeyKAAGADYAGGRVPO-BNRYIKEUSA-N
XLogP2.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (CID 11347701) is ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1O[C@@H](c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The InChIKey is KAAGADYAGGRVPO-BNRYIKEUSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-20-14(19)11-10-13-16-17(23-18(2,3)22-16)15(21-13)12-8-6-5-7-9-12/h5-11,13,15-17H,4H2,1-3H3/b11-10-/t13-,15-,16+,17-/m0/s1.
What are the key properties of ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 11347701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).