(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol

C14H24O5 — CID 11173324

IUPAC(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESC[C@]1([C@@H]2CO2)CC[C@H]2O[C@](C)([C@H](O)CO)CC[C@@H]2O1
InChIInChI=1S/C14H24O5/c1-13(11(16)7-15)5-3-10-9(18-13)4-6-14(2,19-10)12-8-17-12/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11-,12+,13+,14-/m1/s1
InChIKeyQGWWKXGYLZNQNC-QTJJRWQNSA-N
MW272.34 g/mol
LogP0.61
Rot. Bonds3

About (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol

(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol (PubChem CID 11173324) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
PubChem CID11173324
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILESC[C@]1([C@@H]2CO2)CC[C@H]2O[C@](C)([C@H](O)CO)CC[C@@H]2O1
InChIInChI=1S/C14H24O5/c1-13(11(16)7-15)5-3-10-9(18-13)4-6-14(2,19-10)12-8-17-12/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11-,12+,13+,14-/m1/s1
InChIKeyQGWWKXGYLZNQNC-QTJJRWQNSA-N
XLogP0.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol (CID 11173324) is (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol is C[C@]1([C@@H]2CO2)CC[C@H]2O[C@](C)([C@H](O)CO)CC[C@@H]2O1.
What is the InChIKey of (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
The InChIKey is QGWWKXGYLZNQNC-QTJJRWQNSA-N. The full InChI is InChI=1S/C14H24O5/c1-13(11(16)7-15)5-3-10-9(18-13)4-6-14(2,19-10)12-8-17-12/h9-12,15-16H,3-8H2,1-2H3/t9-,10+,11-,12+,13+,14-/m1/s1.
What are the key properties of (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol?
(1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol has a molecular weight of 272.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol is sourced from PubChem (CID 11173324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).