(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol

C24H29NO3 — CID 10499943

IUPAC(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-4-11-19(26)22-23-20(27-24(2,3)28-23)16-25(22)21(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h4-10,12-15,19-23,26H,1,11,16H2,2-3H3/t19-,20+,22+,23+/m0/s1
InChIKeyYJPVZQUZZBNHML-KKSHJYNMSA-N
MW379.50 g/mol
LogP3.92
Rot. Bonds6

About (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol

(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol (PubChem CID 10499943) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol
PubChem CID10499943
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO3/c1-4-11-19(26)22-23-20(27-24(2,3)28-23)16-25(22)21(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h4-10,12-15,19-23,26H,1,11,16H2,2-3H3/t19-,20+,22+,23+/m0/s1
InChIKeyYJPVZQUZZBNHML-KKSHJYNMSA-N
XLogP3.92
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-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 (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol (CID 10499943) is (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol is C=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol?
The InChIKey is YJPVZQUZZBNHML-KKSHJYNMSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-11-19(26)22-23-20(27-24(2,3)28-23)16-25(22)21(17-12-7-5-8-13-17)18-14-9-6-10-15-18/h4-10,12-15,19-23,26H,1,11,16H2,2-3H3/t19-,20+,22+,23+/m0/s1.
What are the key properties of (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol?
(1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol has a molecular weight of 379.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4R,6aR)-5-benzhydryl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]but-3-en-1-ol is sourced from PubChem (CID 10499943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).