2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)

C43H78O26 — CID 161037212

IUPAC2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)
SMILESCC1OCC(O)C(O)C1O.CC1OCC2OC(C)(C)OC2C1=O.CC1OCC2OC(C)(C)OC2C1O.CC1OCC2OC(C)(C)OC2C1O.OC1COC(O)C(O)C1O.OC1COC(O)C(O)C1O
InChIInChI=1S/2C9H16O4.C9H14O4.C6H12O4.2C5H10O5/c3*1-5-7(10)8-6(4-11-5)12-9(2,3)13-8;1-3-5(8)6(9)4(7)2-10-3;2*6-2-1-10-5(9)4(8)3(2)7/h2*5-8,10H,4H2,1-3H3;5-6,8H,4H2,1-3H3;3-9H,2H2,1H3;2*2-9H,1H2
InChIKeyUAKHKQJOWGTXDK-UHFFFAOYSA-N
MW1011.07 g/mol
LogP-5.61
Rot. Bonds

About 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)

2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) (PubChem CID 161037212) has the molecular formula C43H78O26 and a molecular weight of 1011.07 g/mol. Its IUPAC name is 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol).

Molecular Properties

Compound Name2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)
PubChem CID161037212
Molecular FormulaC43H78O26
Molecular Weight1011.07 g/mol
Exact Mass1010.48
IUPAC Name2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)
SMILESCC1OCC(O)C(O)C1O.CC1OCC2OC(C)(C)OC2C1=O.CC1OCC2OC(C)(C)OC2C1O.CC1OCC2OC(C)(C)OC2C1O.OC1COC(O)C(O)C1O.OC1COC(O)C(O)C1O
InChIInChI=1S/2C9H16O4.C9H14O4.C6H12O4.2C5H10O5/c3*1-5-7(10)8-6(4-11-5)12-9(2,3)13-8;1-3-5(8)6(9)4(7)2-10-3;2*6-2-1-10-5(9)4(8)3(2)7/h2*5-8,10H,4H2,1-3H3;5-6,8H,4H2,1-3H3;3-9H,2H2,1H3;2*2-9H,1H2
InChIKeyUAKHKQJOWGTXDK-UHFFFAOYSA-N
XLogP-5.61
TPSA390.82 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.07
LogP ≤ 5-5.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Analyze 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)?
The IUPAC name of 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) (CID 161037212) is 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol).
What is the SMILES notation for 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)?
The canonical SMILES for 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) is CC1OCC(O)C(O)C1O.CC1OCC2OC(C)(C)OC2C1=O.CC1OCC2OC(C)(C)OC2C1O.CC1OCC2OC(C)(C)OC2C1O.OC1COC(O)C(O)C1O.OC1COC(O)C(O)C1O.
What is the InChIKey of 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)?
The InChIKey is UAKHKQJOWGTXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16O4.C9H14O4.C6H12O4.2C5H10O5/c3*1-5-7(10)8-6(4-11-5)12-9(2,3)13-8;1-3-5(8)6(9)4(7)2-10-3;2*6-2-1-10-5(9)4(8)3(2)7/h2*5-8,10H,4H2,1-3H3;5-6,8H,4H2,1-3H3;3-9H,2H2,1H3;2*2-9H,1H2.
What are the key properties of 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)?
2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) has a molecular weight of 1011.07 g/mol, XLogP of -5.61, 0 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol) is sourced from PubChem (CID 161037212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).