methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate

C8H10O5 — CID 101203476

IUPACmethyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
SMILESCOC(=O)[C@]12C[C@@H](O)[C@@H]3O[C@@H]3[C@H]1O2
InChIInChI=1S/C8H10O5/c1-11-7(10)8-2-3(9)4-5(12-4)6(8)13-8/h3-6,9H,2H2,1H3/t3-,4+,5+,6-,8+/m1/s1
InChIKeyDZKWVKGZALENLN-GTEJVURCSA-N
MW186.16 g/mol
LogP-1.17
Rot. Bonds1

About methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate

methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate (PubChem CID 101203476) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
PubChem CID101203476
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
SMILESCOC(=O)[C@]12C[C@@H](O)[C@@H]3O[C@@H]3[C@H]1O2
InChIInChI=1S/C8H10O5/c1-11-7(10)8-2-3(9)4-5(12-4)6(8)13-8/h3-6,9H,2H2,1H3/t3-,4+,5+,6-,8+/m1/s1
InChIKeyDZKWVKGZALENLN-GTEJVURCSA-N
XLogP-1.17
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate with MolForge

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Related Compounds

dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 3-hydroxy-1-methoxycyclobutane-1-carboxylate
CID 137347052
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl 7-(1,2-dihydroxyethyl)-3,5-dihydroxy-2-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 170280915
methyl 2-hydroxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 90266714
methyl 3-(hydroxymethyl)-1-methoxycyclobutane-1-carboxylate
CID 178200449
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
methyl (1R,2S,4S)-2-bromospiro[7-oxabicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313020
methyl 3-hydroxy-2-oxabicyclo[3.3.1]non-7-ene-5-carboxylate
CID 130146474
ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 139886221

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The IUPAC name of methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate (CID 101203476) is methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate is COC(=O)[C@]12C[C@@H](O)[C@@H]3O[C@@H]3[C@H]1O2.
What is the InChIKey of methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The InChIKey is DZKWVKGZALENLN-GTEJVURCSA-N. The full InChI is InChI=1S/C8H10O5/c1-11-7(10)8-2-3(9)4-5(12-4)6(8)13-8/h3-6,9H,2H2,1H3/t3-,4+,5+,6-,8+/m1/s1.
What are the key properties of methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate has a molecular weight of 186.16 g/mol, XLogP of -1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate is sourced from PubChem (CID 101203476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).