[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C17H34O10 — CID 143150820

IUPAC[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC.CC1(C)OC2CCCO[C@@]2(CO)O1.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C9H16O4.C6H12O6.C2H6/c1-8(2)12-7-4-3-5-11-9(7,6-10)13-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h7,10H,3-6H2,1-2H3;2-11H,1H2;1-2H3/t7?,9-;;/m0../s1
InChIKeyIYEUPXSRZJKOIB-IKESYWSLSA-N
MW398.45 g/mol
LogP-1.56
Rot. Bonds2

About [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol

[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 143150820) has the molecular formula C17H34O10 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID143150820
Molecular FormulaC17H34O10
Molecular Weight398.45 g/mol
Exact Mass398.22
IUPAC Name[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC.CC1(C)OC2CCCO[C@@]2(CO)O1.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C9H16O4.C6H12O6.C2H6/c1-8(2)12-7-4-3-5-11-9(7,6-10)13-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h7,10H,3-6H2,1-2H3;2-11H,1H2;1-2H3/t7?,9-;;/m0../s1
InChIKeyIYEUPXSRZJKOIB-IKESYWSLSA-N
XLogP-1.56
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 143150820) is [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CC.CC1(C)OC2CCCO[C@@]2(CO)O1.OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is IYEUPXSRZJKOIB-IKESYWSLSA-N. The full InChI is InChI=1S/C9H16O4.C6H12O6.C2H6/c1-8(2)12-7-4-3-5-11-9(7,6-10)13-8;7-1-2-3(8)4(9)5(10)6(11)12-2;1-2/h7,10H,3-6H2,1-2H3;2-11H,1H2;1-2H3/t7?,9-;;/m0../s1.
What are the key properties of [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 398.45 g/mol, XLogP of -1.56, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 143150820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).