3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate

C16H27ClO7 — CID 132524982

IUPAC3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate
SMILESCO[C@H]1O[C@H]2[C@@H](O[C@H](CCCOC(C)=O)C[C@@H]2Cl)[C@H](OC)[C@H]1OC
InChIInChI=1S/C16H27ClO7/c1-9(18)22-7-5-6-10-8-11(17)12-14(23-10)13(19-2)15(20-3)16(21-4)24-12/h10-16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+/m1/s1
InChIKeyZIRYSBUBDWJIRG-ORKIIUGYSA-N
MW366.84 g/mol
LogP1.50
Rot. Bonds7

About 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate

3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate (PubChem CID 132524982) has the molecular formula C16H27ClO7 and a molecular weight of 366.84 g/mol. Its IUPAC name is 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate.

Molecular Properties

Compound Name3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate
PubChem CID132524982
Molecular FormulaC16H27ClO7
Molecular Weight366.84 g/mol
Exact Mass366.14
IUPAC Name3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate
SMILESCO[C@H]1O[C@H]2[C@@H](O[C@H](CCCOC(C)=O)C[C@@H]2Cl)[C@H](OC)[C@H]1OC
InChIInChI=1S/C16H27ClO7/c1-9(18)22-7-5-6-10-8-11(17)12-14(23-10)13(19-2)15(20-3)16(21-4)24-12/h10-16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+/m1/s1
InChIKeyZIRYSBUBDWJIRG-ORKIIUGYSA-N
XLogP1.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[6-(1,2-dimethoxyethyl)-2,4,5-trimethoxyoxan-3-yl] acetate
CID 568173
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
CID 10674923
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate?
The IUPAC name of 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate (CID 132524982) is 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate.
What is the SMILES notation for 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate?
The canonical SMILES for 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate is CO[C@H]1O[C@H]2[C@@H](O[C@H](CCCOC(C)=O)C[C@@H]2Cl)[C@H](OC)[C@H]1OC.
What is the InChIKey of 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate?
The InChIKey is ZIRYSBUBDWJIRG-ORKIIUGYSA-N. The full InChI is InChI=1S/C16H27ClO7/c1-9(18)22-7-5-6-10-8-11(17)12-14(23-10)13(19-2)15(20-3)16(21-4)24-12/h10-16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-,16+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate?
3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate has a molecular weight of 366.84 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]propyl acetate is sourced from PubChem (CID 132524982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).