(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol

C24H29NO3 — CID 11111672

IUPAC(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol
SMILESC=C=C(OC)[C@]1(O)CCO[C@H]1[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-4-22(27-3)24(26)15-16-28-23(24)19(2)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,23,26H,1,15-18H2,2-3H3/t19-,23-,24+/m0/s1
InChIKeyLRBYLSGOZXBNCK-WDJPJFJCSA-N
MW379.50 g/mol
LogP3.91
Rot. Bonds8

About (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol

(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol (PubChem CID 11111672) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol
PubChem CID11111672
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol
SMILESC=C=C(OC)[C@]1(O)CCO[C@H]1[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO3/c1-4-22(27-3)24(26)15-16-28-23(24)19(2)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,23,26H,1,15-18H2,2-3H3/t19-,23-,24+/m0/s1
InChIKeyLRBYLSGOZXBNCK-WDJPJFJCSA-N
XLogP3.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol 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,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
N-Diphenylmethyl 2,5-anhydro-2,5-imino-d-glucitol
CID 123659205
(1S)-N,N-dibenzyl-1-[(5S,6S)-4-methoxy-1,7-dioxaspiro[4.4]non-3-en-6-yl]ethanamine
CID 11111673
(2S,3S)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 14965640
(2S,3R)-2-(dibenzylamino)-4-methoxyhexa-4,5-dien-3-ol
CID 14965641
[(3S,3aR,6S,6aR)-6-[benzyl(dimethyl)azaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-benzyl-dimethylazanium
CID 101434309
(2S,3R,4R)-2-[(dibenzylamino)methyl]oxolane-3,4-diol
CID 134931479
(4R,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol
CID 134932799
(4S,5S)-5-(dibenzylamino)-3-methoxy-6-methylhepta-1,2-dien-4-ol
CID 134932906
(1R,4S,5R,8S)-4,8-bis(dimethylbenzylammonium)-2,6-dioxabicyclo [3.3.0] octane iodide-water (1/1)
CID 139039134
1-Amino-N,N-dibenzyl-1,6-dideoxy-beta-L-fructofuranose
CID 139067593

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol?
The IUPAC name of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol (CID 11111672) is (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol?
The canonical SMILES for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol is C=C=C(OC)[C@]1(O)CCO[C@H]1[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol?
The InChIKey is LRBYLSGOZXBNCK-WDJPJFJCSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-22(27-3)24(26)15-16-28-23(24)19(2)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19,23,26H,1,15-18H2,2-3H3/t19-,23-,24+/m0/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol?
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol has a molecular weight of 379.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-3-(1-methoxypropa-1,2-dienyl)oxolan-3-ol is sourced from PubChem (CID 11111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).