methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate

C15H26O8 — CID 58083971

IUPACmethyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C15H26O8/c1-8-9(16)6-15(20-5,13(18)19-4)23-12(8)11(17)10-7-21-14(2,3)22-10/h8-12,16-17H,6-7H2,1-5H3/t8-,9+,10-,11-,12?,15?/m1/s1
InChIKeyFYZIEQHWOJEZQV-RIMVZAHISA-N
MW334.37 g/mol
LogP-0.20
Rot. Bonds4

About methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate

methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate (PubChem CID 58083971) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
PubChem CID58083971
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Namemethyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C15H26O8/c1-8-9(16)6-15(20-5,13(18)19-4)23-12(8)11(17)10-7-21-14(2,3)22-10/h8-12,16-17H,6-7H2,1-5H3/t8-,9+,10-,11-,12?,15?/m1/s1
InChIKeyFYZIEQHWOJEZQV-RIMVZAHISA-N
XLogP-0.20
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate (CID 58083971) is methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate is COC(=O)C1(OC)C[C@H](O)[C@@H](C)C([C@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
The InChIKey is FYZIEQHWOJEZQV-RIMVZAHISA-N. The full InChI is InChI=1S/C15H26O8/c1-8-9(16)6-15(20-5,13(18)19-4)23-12(8)11(17)10-7-21-14(2,3)22-10/h8-12,16-17H,6-7H2,1-5H3/t8-,9+,10-,11-,12?,15?/m1/s1.
What are the key properties of methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate?
methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 58083971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).