[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate

C22H31NO10 — CID 126590873

IUPAC[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
SMILESCCCCO[C@@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C22H31NO10/c1-6-7-12-29-20-18-17(32-21(2,27-4)22(3,28-5)33-18)16(13-30-20)31-19(24)14-8-10-15(11-9-14)23(25)26/h8-11,16-18,20H,6-7,12-13H2,1-5H3/t16-,17+,18-,20+,21?,22-/m0/s1
InChIKeyQBBRGHNZOXPCRE-BBJYWWPISA-N
MW469.49 g/mol
LogP2.80
Rot. Bonds9

About [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate

[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate (PubChem CID 126590873) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
PubChem CID126590873
Molecular FormulaC22H31NO10
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
SMILESCCCCO[C@@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(OC)[C@@](C)(OC)O[C@H]12
InChIInChI=1S/C22H31NO10/c1-6-7-12-29-20-18-17(32-21(2,27-4)22(3,28-5)33-18)16(13-30-20)31-19(24)14-8-10-15(11-9-14)23(25)26/h8-11,16-18,20H,6-7,12-13H2,1-5H3/t16-,17+,18-,20+,21?,22-/m0/s1
InChIKeyQBBRGHNZOXPCRE-BBJYWWPISA-N
XLogP2.80
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate 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,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate
CID 168793328
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790
2-butoxyethyl 4-nitrobenzoate
CID 3018330
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate (CID 126590873) is [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate is CCCCO[C@@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(C)(OC)[C@@](C)(OC)O[C@H]12.
What is the InChIKey of [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate?
The InChIKey is QBBRGHNZOXPCRE-BBJYWWPISA-N. The full InChI is InChI=1S/C22H31NO10/c1-6-7-12-29-20-18-17(32-21(2,27-4)22(3,28-5)33-18)16(13-30-20)31-19(24)14-8-10-15(11-9-14)23(25)26/h8-11,16-18,20H,6-7,12-13H2,1-5H3/t16-,17+,18-,20+,21?,22-/m0/s1.
What are the key properties of [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate?
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate has a molecular weight of 469.49 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate is sourced from PubChem (CID 126590873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).