[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C15H24O6 — CID 121370107

IUPAC[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](O)[C@H](C)C1O
InChIInChI=1S/C15H24O6/c1-6-7-19-13-12(17)9(2)11(16)10(21-13)8-20-14(18)15(3,4)5/h1,9-13,16-17H,7-8H2,2-5H3/t9-,10?,11-,12?,13+/m0/s1
InChIKeyXGAPTUVXULPETF-MWUVIEDJSA-N
MW300.35 g/mol
LogP0.31
Rot. Bonds4

About [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 121370107) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID121370107
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC#CCO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](O)[C@H](C)C1O
InChIInChI=1S/C15H24O6/c1-6-7-19-13-12(17)9(2)11(16)10(21-13)8-20-14(18)15(3,4)5/h1,9-13,16-17H,7-8H2,2-5H3/t9-,10?,11-,12?,13+/m0/s1
InChIKeyXGAPTUVXULPETF-MWUVIEDJSA-N
XLogP0.31
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 121370107) is [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is C#CCO[C@@H]1OC(COC(=O)C(C)(C)C)[C@@H](O)[C@H](C)C1O.
What is the InChIKey of [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XGAPTUVXULPETF-MWUVIEDJSA-N. The full InChI is InChI=1S/C15H24O6/c1-6-7-19-13-12(17)9(2)11(16)10(21-13)8-20-14(18)15(3,4)5/h1,9-13,16-17H,7-8H2,2-5H3/t9-,10?,11-,12?,13+/m0/s1.
What are the key properties of [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 300.35 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,5-dihydroxy-4-methyl-6-prop-2-ynoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 121370107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).