methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C13H26O5 — CID 158061142

IUPACmethane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC.C[C@H]1[C@H]2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5.CH4/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4;/h7-10,13-14H,5-6H2,1-4H3;1H4/t7-,8-,9-,10+,12-;/m1./s1
InChIKeyFKQSEFOAAFSHAO-IMOBDCPJSA-N
MW262.35 g/mol
LogP0.92
Rot. Bonds2

About methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 158061142) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Namemethane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID158061142
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Namemethane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC.C[C@H]1[C@H]2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5.CH4/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4;/h7-10,13-14H,5-6H2,1-4H3;1H4/t7-,8-,9-,10+,12-;/m1./s1
InChIKeyFKQSEFOAAFSHAO-IMOBDCPJSA-N
XLogP0.92
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170003814
2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 118523608
tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 162211986
(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
CID 174078821
(1R,2R,3R,4S,5R)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 51003894
tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
CID 121483391
(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 139392935
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]pentanamide
CID 158343037
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
CID 152993725

Frequently Asked Questions

What is the IUPAC name of methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 158061142) is methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C.C[C@H]1[C@H]2OC[C@](COC(C)(C)C)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is FKQSEFOAAFSHAO-IMOBDCPJSA-N. The full InChI is InChI=1S/C12H22O5.CH4/c1-7-8(13)9(14)12(5-15-10(7)17-12)6-16-11(2,3)4;/h7-10,13-14H,5-6H2,1-4H3;1H4/t7-,8-,9-,10+,12-;/m1./s1.
What are the key properties of methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 262.35 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 158061142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).