methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C16H22O7 — CID 101114501

IUPACmethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](O)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12
InChIInChI=1S/C16H22O7/c1-16(2)22-7-10(23-16)13(17)9-5-4-8-6-21-15(19)11(8)12(9)14(18)20-3/h4-5,8-13,17H,6-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyWYECXEINWMFTLK-PTEOKISQSA-N
MW326.35 g/mol
LogP0.26
Rot. Bonds3

About methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 101114501) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID101114501
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Namemethyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]([C@H](O)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12
InChIInChI=1S/C16H22O7/c1-16(2)22-7-10(23-16)13(17)9-5-4-8-6-21-15(19)11(8)12(9)14(18)20-3/h4-5,8-13,17H,6-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyWYECXEINWMFTLK-PTEOKISQSA-N
XLogP0.26
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Related Compounds

(1S,2R,3S,6S,7S,10E,14S,15S)-2,6-dihydroxy-1,6,10,14-tetramethyl-4,18-dioxatricyclo[13.2.1.03,7]octadec-10-ene-5,8-dione
CID 162991568
Gigantetroneninone
CID 6443298
(5S)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
CID 44559040
methyl (Z)-5-[(2R,4aR,5R,6S,7aS)-6-hydroxy-5'-oxospiro[4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2,2'-oxolane]-5-yl]pent-3-enoate
CID 164674652
(5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 10874558
2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
CID 12042023
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
(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161075
methyl (3aR,4S,5R,7aS)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398078
(3aS,5R,7aR)-5-[(1R)-1-hydroxy-2-methylpropyl]-5-methyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 134854909
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 134889469
beta-D-fructofuranosyl alpha-D-glucopyranoside, mono[3-(4-hydroxydec-1-enyl) 2-(2-hydroxyethyl) 9-hydrogen nonane-1,2,9-tricarboxylate]
CID 44149652

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 101114501) is methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1[C@H]([C@H](O)[C@H]2COC(C)(C)O2)C=C[C@@H]2COC(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is WYECXEINWMFTLK-PTEOKISQSA-N. The full InChI is InChI=1S/C16H22O7/c1-16(2)22-7-10(23-16)13(17)9-5-4-8-6-21-15(19)11(8)12(9)14(18)20-3/h4-5,8-13,17H,6-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5R,7aS)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 101114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).