4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate

C14H25NO7 — CID 89061570

IUPAC4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate
SMILESCO[C@H]1C[C@H](OC)[C@H](NC(=O)OCCCCOC=O)[C@H](C)O1
InChIInChI=1S/C14H25NO7/c1-10-13(11(18-2)8-12(19-3)22-10)15-14(17)21-7-5-4-6-20-9-16/h9-13H,4-8H2,1-3H3,(H,15,17)/t10-,11-,12+,13+/m0/s1
InChIKeyAGOWRMQDHRBGBL-WUHRBBMRSA-N
MW319.35 g/mol
LogP0.83
Rot. Bonds9

About 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate

4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate (PubChem CID 89061570) has the molecular formula C14H25NO7 and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate.

Molecular Properties

Compound Name4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate
PubChem CID89061570
Molecular FormulaC14H25NO7
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate
SMILESCO[C@H]1C[C@H](OC)[C@H](NC(=O)OCCCCOC=O)[C@H](C)O1
InChIInChI=1S/C14H25NO7/c1-10-13(11(18-2)8-12(19-3)22-10)15-14(17)21-7-5-4-6-20-9-16/h9-13H,4-8H2,1-3H3,(H,15,17)/t10-,11-,12+,13+/m0/s1
InChIKeyAGOWRMQDHRBGBL-WUHRBBMRSA-N
XLogP0.83
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxymethyl N-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamate
CID 59364476
[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]carbamoyloxymethyl N-[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]carbamate
CID 59364473
1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea
CID 158859159
N-[(2S,3R,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]acetamide
CID 130754519
N-(4,6-dimethoxy-2-methyloxan-3-yl)-N-methylacetamide
CID 162903050
5-formyloxypentyl acetate
CID 87520008
(2R,3R,4S,6S)-3-amino-6-methoxy-2-methyloxan-4-ol
CID 130909200
(2S,3S,5R)-5-methoxy-2-methyloxolane-3-carbaldehyde
CID 93496295
[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577435
N,N'-bis[[(2S,3R,4S,6S)-4-methoxy-2,6-dimethyloxan-3-yl]oxy]propanediamide
CID 59364470
[(2S,3R,4S,6R)-4-chloro-6-methoxy-2-methyloxan-3-yl] propanoate
CID 10561834
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate?
The IUPAC name of 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate (CID 89061570) is 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate.
What is the SMILES notation for 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate?
The canonical SMILES for 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate is CO[C@H]1C[C@H](OC)[C@H](NC(=O)OCCCCOC=O)[C@H](C)O1.
What is the InChIKey of 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate?
The InChIKey is AGOWRMQDHRBGBL-WUHRBBMRSA-N. The full InChI is InChI=1S/C14H25NO7/c1-10-13(11(18-2)8-12(19-3)22-10)15-14(17)21-7-5-4-6-20-9-16/h9-13H,4-8H2,1-3H3,(H,15,17)/t10-,11-,12+,13+/m0/s1.
What are the key properties of 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate?
4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate has a molecular weight of 319.35 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]carbamoyloxy]butyl formate is sourced from PubChem (CID 89061570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).