3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol

C33H64O10 — CID 159489770

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol
SMILESCC1CCC(C(C)C)C(O)O1.CC1CCCC(O)O1.OC1CCC2CCCCC2O1.OC1CCCCO1.OC1CCCO1
InChIInChI=1S/C9H16O2.C9H18O2.C6H12O2.C5H10O2.C4H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6(2)8-5-4-7(3)11-9(8)10;1-5-3-2-4-6(7)8-5;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h7-10H,1-6H2;6-10H,4-5H2,1-3H3;5-7H,2-4H2,1H3;5-6H,1-4H2;4-5H,1-3H2
InChIKeyLYAQCLUALGVRDF-UHFFFAOYSA-N
MW620.87 g/mol
LogP4.96
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol

3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol (PubChem CID 159489770) has the molecular formula C33H64O10 and a molecular weight of 620.87 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol
PubChem CID159489770
Molecular FormulaC33H64O10
Molecular Weight620.87 g/mol
Exact Mass620.45
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol
SMILESCC1CCC(C(C)C)C(O)O1.CC1CCCC(O)O1.OC1CCC2CCCCC2O1.OC1CCCCO1.OC1CCCO1
InChIInChI=1S/C9H16O2.C9H18O2.C6H12O2.C5H10O2.C4H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6(2)8-5-4-7(3)11-9(8)10;1-5-3-2-4-6(7)8-5;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h7-10H,1-6H2;6-10H,4-5H2,1-3H3;5-7H,2-4H2,1H3;5-6H,1-4H2;4-5H,1-3H2
InChIKeyLYAQCLUALGVRDF-UHFFFAOYSA-N
XLogP4.96
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.87
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol (CID 159489770) is 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol is CC1CCC(C(C)C)C(O)O1.CC1CCCC(O)O1.OC1CCC2CCCCC2O1.OC1CCCCO1.OC1CCCO1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol?
The InChIKey is LYAQCLUALGVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C9H18O2.C6H12O2.C5H10O2.C4H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6(2)8-5-4-7(3)11-9(8)10;1-5-3-2-4-6(7)8-5;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h7-10H,1-6H2;6-10H,4-5H2,1-3H3;5-7H,2-4H2,1H3;5-6H,1-4H2;4-5H,1-3H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol?
3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol has a molecular weight of 620.87 g/mol, XLogP of 4.96, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol;6-methyloxan-2-ol;6-methyl-3-propan-2-yloxan-2-ol;oxan-2-ol;oxolan-2-ol is sourced from PubChem (CID 159489770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).