methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate

C15H26O7 — CID 176889510

IUPACmethyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OCCO2)OC(C[C@H](O)CO)CC[C@@H]1C
InChIInChI=1S/C15H26O7/c1-10-3-4-12(7-11(17)9-16)22-15(10,14(18)19-2)8-13-20-5-6-21-13/h10-13,16-17H,3-9H2,1-2H3/t10-,11-,12?,15+/m0/s1
InChIKeyQRYBQOLKSFXBPB-SBXIWPSPSA-N
MW318.37 g/mol
LogP0.22
Rot. Bonds6

About methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate

methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate (PubChem CID 176889510) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate
PubChem CID176889510
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Namemethyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(CC2OCCO2)OC(C[C@H](O)CO)CC[C@@H]1C
InChIInChI=1S/C15H26O7/c1-10-3-4-12(7-11(17)9-16)22-15(10,14(18)19-2)8-13-20-5-6-21-13/h10-13,16-17H,3-9H2,1-2H3/t10-,11-,12?,15+/m0/s1
InChIKeyQRYBQOLKSFXBPB-SBXIWPSPSA-N
XLogP0.22
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate (CID 176889510) is methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate is COC(=O)[C@]1(CC2OCCO2)OC(C[C@H](O)CO)CC[C@@H]1C.
What is the InChIKey of methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate?
The InChIKey is QRYBQOLKSFXBPB-SBXIWPSPSA-N. The full InChI is InChI=1S/C15H26O7/c1-10-3-4-12(7-11(17)9-16)22-15(10,14(18)19-2)8-13-20-5-6-21-13/h10-13,16-17H,3-9H2,1-2H3/t10-,11-,12?,15+/m0/s1.
What are the key properties of methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate?
methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-6-[(2S)-2,3-dihydroxypropyl]-2-(1,3-dioxolan-2-ylmethyl)-3-methyloxane-2-carboxylate is sourced from PubChem (CID 176889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).