(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C23H35NO7 — CID 6636817

IUPAC(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C23H35NO7/c1-14(2)19(27-12-16-9-7-6-8-10-16)15(3)11-24-28-13-17(25)20-18(26)21-22(29-20)31-23(4,5)30-21/h6-11,14-15,17-22,25-26H,12-13H2,1-5H3/t15-,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyFTLDCABHDXBNSD-MXWUCNHHSA-N
MW437.53 g/mol
LogP2.46
Rot. Bonds10

About (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 6636817) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID6636817
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C23H35NO7/c1-14(2)19(27-12-16-9-7-6-8-10-16)15(3)11-24-28-13-17(25)20-18(26)21-22(29-20)31-23(4,5)30-21/h6-11,14-15,17-22,25-26H,12-13H2,1-5H3/t15-,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyFTLDCABHDXBNSD-MXWUCNHHSA-N
XLogP2.46
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol 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 (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 6636817) is (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is FTLDCABHDXBNSD-MXWUCNHHSA-N. The full InChI is InChI=1S/C23H35NO7/c1-14(2)19(27-12-16-9-7-6-8-10-16)15(3)11-24-28-13-17(25)20-18(26)21-22(29-20)31-23(4,5)30-21/h6-11,14-15,17-22,25-26H,12-13H2,1-5H3/t15-,17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 437.53 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 6636817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).