[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate

C17H26O8 — CID 175882997

IUPAC[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(OC(=O)OC(C)(C)C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26O8/c1-10(18)21-11-7-8-13(23-15(19)25-16(2,3)4)22-14(11)12-9-20-17(5,6)24-12/h7-8,11-14H,9H2,1-6H3/t11-,12+,13?,14-/m0/s1
InChIKeyCDGSECVKYDLEQR-PIGZVRMJSA-N
MW358.39 g/mol
LogP2.30
Rot. Bonds3

About [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 175882997) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID175882997
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(OC(=O)OC(C)(C)C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26O8/c1-10(18)21-11-7-8-13(23-15(19)25-16(2,3)4)22-14(11)12-9-20-17(5,6)24-12/h7-8,11-14H,9H2,1-6H3/t11-,12+,13?,14-/m0/s1
InChIKeyCDGSECVKYDLEQR-PIGZVRMJSA-N
XLogP2.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 177499378
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
(2S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 132516469
[(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
CID 22826610
[(4aR,7R,8R,8aS)-7-acetamido-6-acetyloxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 170924028
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate (CID 175882997) is [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(OC(=O)OC(C)(C)C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is CDGSECVKYDLEQR-PIGZVRMJSA-N. The full InChI is InChI=1S/C17H26O8/c1-10(18)21-11-7-8-13(23-15(19)25-16(2,3)4)22-14(11)12-9-20-17(5,6)24-12/h7-8,11-14H,9H2,1-6H3/t11-,12+,13?,14-/m0/s1.
What are the key properties of [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 358.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 175882997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).