(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol

C45H58N2O8 — CID 159800961

IUPAC(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCc1ccccc1)C[C@H]2NCc1ccccc1.O[C@@H]1[C@H](O)[C@@H](OCCOCc2ccccc2)C[C@H]1NCc1ccccc1
InChIInChI=1S/C24H31NO4.C21H27NO4/c1-24(2)28-22-20(25-16-18-9-5-3-6-10-18)15-21(23(22)29-24)27-14-13-26-17-19-11-7-4-8-12-19;23-20-18(22-14-16-7-3-1-4-8-16)13-19(21(20)24)26-12-11-25-15-17-9-5-2-6-10-17/h3-12,20-23,25H,13-17H2,1-2H3;1-10,18-24H,11-15H2/t20-,21+,22+,23-;18-,19+,20+,21-/m11/s1
InChIKeyNJTXTIDWMNMLDZ-ZRQQKNABSA-N
MW754.97 g/mol
LogP5.54
Rot. Bonds18

About (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol

(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol (PubChem CID 159800961) has the molecular formula C45H58N2O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol
PubChem CID159800961
Molecular FormulaC45H58N2O8
Molecular Weight754.97 g/mol
Exact Mass754.42
IUPAC Name(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCc1ccccc1)C[C@H]2NCc1ccccc1.O[C@@H]1[C@H](O)[C@@H](OCCOCc2ccccc2)C[C@H]1NCc1ccccc1
InChIInChI=1S/C24H31NO4.C21H27NO4/c1-24(2)28-22-20(25-16-18-9-5-3-6-10-18)15-21(23(22)29-24)27-14-13-26-17-19-11-7-4-8-12-19;23-20-18(22-14-16-7-3-1-4-8-16)13-19(21(20)24)26-12-11-25-15-17-9-5-2-6-10-17/h3-12,20-23,25H,13-17H2,1-2H3;1-10,18-24H,11-15H2/t20-,21+,22+,23-;18-,19+,20+,21-/m11/s1
InChIKeyNJTXTIDWMNMLDZ-ZRQQKNABSA-N
XLogP5.54
TPSA119.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol 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

2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate
CID 123599034
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid
CID 89236066
sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate
CID 158430110
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol
CID 101200286
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol (CID 159800961) is (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCOCc1ccccc1)C[C@H]2NCc1ccccc1.O[C@@H]1[C@H](O)[C@@H](OCCOCc2ccccc2)C[C@H]1NCc1ccccc1.
What is the InChIKey of (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol?
The InChIKey is NJTXTIDWMNMLDZ-ZRQQKNABSA-N. The full InChI is InChI=1S/C24H31NO4.C21H27NO4/c1-24(2)28-22-20(25-16-18-9-5-3-6-10-18)15-21(23(22)29-24)27-14-13-26-17-19-11-7-4-8-12-19;23-20-18(22-14-16-7-3-1-4-8-16)13-19(21(20)24)26-12-11-25-15-17-9-5-2-6-10-17/h3-12,20-23,25H,13-17H2,1-2H3;1-10,18-24H,11-15H2/t20-,21+,22+,23-;18-,19+,20+,21-/m11/s1.
What are the key properties of (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol?
(3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol has a molecular weight of 754.97 g/mol, XLogP of 5.54, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-N-benzyl-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;(1S,2S,3R,5S)-3-(benzylamino)-5-(2-phenylmethoxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 159800961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).