1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone

C24H44O7 — CID 118585608

IUPAC1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@@H](C(=O)C[C@H]2O[C@H](OC)[C@](C)(OC)[C@@H](CC)[C@H]2C)O[C@H](OC)[C@]1(C)OC
InChIInChI=1S/C24H44O7/c1-11-16-14(3)19(30-21(26-7)23(16,5)28-9)13-18(25)20-15(4)17(12-2)24(6,29-10)22(27-8)31-20/h14-17,19-22H,11-13H2,1-10H3/t14-,15-,16+,17+,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyMLVBAZSZRRAPJT-WTCWODEBSA-N
MW444.61 g/mol
LogP3.82
Rot. Bonds9

About 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone

1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone (PubChem CID 118585608) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
PubChem CID118585608
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
SMILESCC[C@H]1[C@@H](C)[C@@H](C(=O)C[C@H]2O[C@H](OC)[C@](C)(OC)[C@@H](CC)[C@H]2C)O[C@H](OC)[C@]1(C)OC
InChIInChI=1S/C24H44O7/c1-11-16-14(3)19(30-21(26-7)23(16,5)28-9)13-18(25)20-15(4)17(12-2)24(6,29-10)22(27-8)31-20/h14-17,19-22H,11-13H2,1-10H3/t14-,15-,16+,17+,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyMLVBAZSZRRAPJT-WTCWODEBSA-N
XLogP3.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The IUPAC name of 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone (CID 118585608) is 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The canonical SMILES for 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone is CC[C@H]1[C@@H](C)[C@@H](C(=O)C[C@H]2O[C@H](OC)[C@](C)(OC)[C@@H](CC)[C@H]2C)O[C@H](OC)[C@]1(C)OC.
What is the InChIKey of 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
The InChIKey is MLVBAZSZRRAPJT-WTCWODEBSA-N. The full InChI is InChI=1S/C24H44O7/c1-11-16-14(3)19(30-21(26-7)23(16,5)28-9)13-18(25)20-15(4)17(12-2)24(6,29-10)22(27-8)31-20/h14-17,19-22H,11-13H2,1-10H3/t14-,15-,16+,17+,19-,20+,21+,22+,23-,24-/m1/s1.
What are the key properties of 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone?
1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone has a molecular weight of 444.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone is sourced from PubChem (CID 118585608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).