ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate

C15H18O7 — CID 122634586

IUPACethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C
InChIInChI=1S/C15H18O7/c1-4-19-13(17)6-5-11-12(21-9(3)16)7-10-14(22-11)8(2)20-15(10)18/h5-8,11-12,14H,4H2,1-3H3/b6-5-/t8-,11+,12+,14+/m0/s1
InChIKeyIALBDCUQYSKQEA-YXUZVAIYSA-N
MW310.30 g/mol
LogP0.68
Rot. Bonds4

About ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate

ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate (PubChem CID 122634586) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate
PubChem CID122634586
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nameethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C
InChIInChI=1S/C15H18O7/c1-4-19-13(17)6-5-11-12(21-9(3)16)7-10-14(22-11)8(2)20-15(10)18/h5-8,11-12,14H,4H2,1-3H3/b6-5-/t8-,11+,12+,14+/m0/s1
InChIKeyIALBDCUQYSKQEA-YXUZVAIYSA-N
XLogP0.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate (CID 122634586) is ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate is CCOC(=O)/C=C\[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C.
What is the InChIKey of ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate?
The InChIKey is IALBDCUQYSKQEA-YXUZVAIYSA-N. The full InChI is InChI=1S/C15H18O7/c1-4-19-13(17)6-5-11-12(21-9(3)16)7-10-14(22-11)8(2)20-15(10)18/h5-8,11-12,14H,4H2,1-3H3/b6-5-/t8-,11+,12+,14+/m0/s1.
What are the key properties of ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate?
ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate has a molecular weight of 310.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enoate is sourced from PubChem (CID 122634586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).