[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate

C17H22O7 — CID 10664728

IUPAC[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C17H22O7/c1-9-3-4-11(15-14(9)16(19)24-17(15)20)12(23-10(2)18)5-6-13-21-7-8-22-13/h3-4,9,11-15H,5-8H2,1-2H3/t9-,11-,12-,14-,15+/m1/s1
InChIKeyPTNUNMGGYKNPCG-SYZWTGEBSA-N
MW338.36 g/mol
LogP1.21
Rot. Bonds5

About [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate

[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate (PubChem CID 10664728) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate
PubChem CID10664728
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate
SMILESCC(=O)O[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C17H22O7/c1-9-3-4-11(15-14(9)16(19)24-17(15)20)12(23-10(2)18)5-6-13-21-7-8-22-13/h3-4,9,11-15H,5-8H2,1-2H3/t9-,11-,12-,14-,15+/m1/s1
InChIKeyPTNUNMGGYKNPCG-SYZWTGEBSA-N
XLogP1.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate with MolForge

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Related Compounds

(2R,3aR,5aR,7aS,10aS,10bS,10cR)-2-methoxy-2,3,3a,7a,8, 10a,10b,10c-octahydro-5aH-1,9-dioxa-dicyclopenta[a,h]naphthalen-10-one
CID 16079662
ethyl (2R,4aR,6aR,7R,8S,10aS,10bS)-2,8-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
CID 16220649
ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
(3aR,6S,6aR,9aS,10aR,10bS)-6-[(1S)-1-(methoxymethoxy)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[5,6-e][2]benzofuran-1,3,7,9-tetrone
CID 102158861
ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832495
ethyl (1R,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832496
ethyl (6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832497
ethyl 3-[(3aS,6R)-6-methoxy-2,2-dimethyl-7-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoate
CID 134866361
(4aS,6aS,6bR,9aR,10aR,10bR)-8,8-Dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5] furo[3,2-c]isochromen-5(6aH)-one
CID 139202326
(4aR,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo[4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202327
(4aS,6aS,6bR,9aR,10aR,10bS)-8,8-dimethyl-4,4a,6b,9a,10a,10b-hexahydro-3H-[1,3]dioxolo [4',5':4,5]furo[3,2-c]isochromen-5(6aH)-one
CID 139202328
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate?
The IUPAC name of [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate (CID 10664728) is [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate.
What is the SMILES notation for [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate?
The canonical SMILES for [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate is CC(=O)O[C@H](CCC1OCCO1)[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12.
What is the InChIKey of [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate?
The InChIKey is PTNUNMGGYKNPCG-SYZWTGEBSA-N. The full InChI is InChI=1S/C17H22O7/c1-9-3-4-11(15-14(9)16(19)24-17(15)20)12(23-10(2)18)5-6-13-21-7-8-22-13/h3-4,9,11-15H,5-8H2,1-2H3/t9-,11-,12-,14-,15+/m1/s1.
What are the key properties of [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate?
[(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate has a molecular weight of 338.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aS,4S,7R,7aR)-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl]-3-(1,3-dioxolan-2-yl)propyl] acetate is sourced from PubChem (CID 10664728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).