(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane

C20H44O11 — CID 160866518

IUPAC(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
SMILESC.C.CC(C)[C@@H]1OC(CO)[C@@H](O)C(O)(O)C1O.CC(C)[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H18O6.C9H18O5.2CH4/c1-4(2)6-8(12)9(13,14)7(11)5(3-10)15-6;1-4(2)9-8(13)7(12)6(11)5(3-10)14-9;;/h4-8,10-14H,3H2,1-2H3;4-13H,3H2,1-2H3;2*1H4/t5?,6-,7+,8?;5?,6-,7-,8?,9-;;/m01../s1
InChIKeySLELXRDLOOQTKJ-QVTGZIDYSA-N
MW460.56 g/mol
LogP-2.44
Rot. Bonds4

About (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane

(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane (PubChem CID 160866518) has the molecular formula C20H44O11 and a molecular weight of 460.56 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
PubChem CID160866518
Molecular FormulaC20H44O11
Molecular Weight460.56 g/mol
Exact Mass460.29
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
SMILESC.C.CC(C)[C@@H]1OC(CO)[C@@H](O)C(O)(O)C1O.CC(C)[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H18O6.C9H18O5.2CH4/c1-4(2)6-8(12)9(13,14)7(11)5(3-10)15-6;1-4(2)9-8(13)7(12)6(11)5(3-10)14-9;;/h4-8,10-14H,3H2,1-2H3;4-13H,3H2,1-2H3;2*1H4/t5?,6-,7+,8?;5?,6-,7-,8?,9-;;/m01../s1
InChIKeySLELXRDLOOQTKJ-QVTGZIDYSA-N
XLogP-2.44
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.56
LogP ≤ 5-2.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
CID 70914870
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58060781
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane (CID 160866518) is (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane is C.C.CC(C)[C@@H]1OC(CO)[C@@H](O)C(O)(O)C1O.CC(C)[C@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane?
The InChIKey is SLELXRDLOOQTKJ-QVTGZIDYSA-N. The full InChI is InChI=1S/C9H18O6.C9H18O5.2CH4/c1-4(2)6-8(12)9(13,14)7(11)5(3-10)15-6;1-4(2)9-8(13)7(12)6(11)5(3-10)14-9;;/h4-8,10-14H,3H2,1-2H3;4-13H,3H2,1-2H3;2*1H4/t5?,6-,7+,8?;5?,6-,7-,8?,9-;;/m01../s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane?
(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane has a molecular weight of 460.56 g/mol, XLogP of -2.44, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane is sourced from PubChem (CID 160866518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).