methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate

C17H18O6 — CID 164684078

IUPACmethyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
SMILESCOC(=O)[C@@]12OC(=O)[C@@H](C(C)C)[C@@H]1[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C17H18O6/c1-9(2)11-12-13(10-7-5-4-6-8-10)22-16(20)17(12,15(19)21-3)23-14(11)18/h4-9,11-13H,1-3H3/t11-,12+,13+,17-/m0/s1
InChIKeyIGBVBNOKFWOATB-ZBYUQBLASA-N
MW318.32 g/mol
LogP1.64
Rot. Bonds3

About methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate

methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate (PubChem CID 164684078) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
PubChem CID164684078
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Namemethyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
SMILESCOC(=O)[C@@]12OC(=O)[C@@H](C(C)C)[C@@H]1[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C17H18O6/c1-9(2)11-12-13(10-7-5-4-6-8-10)22-16(20)17(12,15(19)21-3)23-14(11)18/h4-9,11-13H,1-3H3/t11-,12+,13+,17-/m0/s1
InChIKeyIGBVBNOKFWOATB-ZBYUQBLASA-N
XLogP1.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate with MolForge

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Related Compounds

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CID 57384686
(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
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CID 155537138
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CID 72191684

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The IUPAC name of methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate (CID 164684078) is methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate.
What is the SMILES notation for methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The canonical SMILES for methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate is COC(=O)[C@@]12OC(=O)[C@@H](C(C)C)[C@@H]1[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
The InChIKey is IGBVBNOKFWOATB-ZBYUQBLASA-N. The full InChI is InChI=1S/C17H18O6/c1-9(2)11-12-13(10-7-5-4-6-8-10)22-16(20)17(12,15(19)21-3)23-14(11)18/h4-9,11-13H,1-3H3/t11-,12+,13+,17-/m0/s1.
What are the key properties of methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate?
methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate is sourced from PubChem (CID 164684078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).