3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

C33H58O7 — CID 13491361

IUPAC3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one
SMILESCCC(C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C
InChIInChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3
InChIKeyHTVYQCLJTJPTPF-UHFFFAOYSA-N
MW566.82 g/mol
LogP5.88
Rot. Bonds10

About 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one (PubChem CID 13491361) has the molecular formula C33H58O7 and a molecular weight of 566.82 g/mol. Its IUPAC name is 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one.

Molecular Properties

Compound Name3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one
PubChem CID13491361
Molecular FormulaC33H58O7
Molecular Weight566.82 g/mol
Exact Mass566.42
IUPAC Name3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one
SMILESCCC(C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C
InChIInChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3
InChIKeyHTVYQCLJTJPTPF-UHFFFAOYSA-N
XLogP5.88
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one?
The IUPAC name of 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one (CID 13491361) is 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one.
What is the SMILES notation for 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one?
The canonical SMILES for 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one is CCC(C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C.
What is the InChIKey of 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one?
The InChIKey is HTVYQCLJTJPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3.
What are the key properties of 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one?
3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one has a molecular weight of 566.82 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl)-3,5-dimethyloxolan-2-yl]-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one is sourced from PubChem (CID 13491361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).