(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane

C27H28O5S — CID 15946987

IUPAC(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C27H28O5S/c1-19-12-14-22(15-13-19)33(28)27-26-25(31-26)24(32-27)23(30-17-21-10-6-3-7-11-21)18-29-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23-,24+,25-,26-,27+,33?/m1/s1
InChIKeyPEPLEZHERSIEFQ-BTZSJJNBSA-N
MW464.58 g/mol
LogP4.40
Rot. Bonds10

About (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane

(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 15946987) has the molecular formula C27H28O5S and a molecular weight of 464.58 g/mol. Its IUPAC name is (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID15946987
Molecular FormulaC27H28O5S
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C27H28O5S/c1-19-12-14-22(15-13-19)33(28)27-26-25(31-26)24(32-27)23(30-17-21-10-6-3-7-11-21)18-29-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23-,24+,25-,26-,27+,33?/m1/s1
InChIKeyPEPLEZHERSIEFQ-BTZSJJNBSA-N
XLogP4.40
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane 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

(4S,5S)-2,2-dimethyl-4,5-bis[(1R)-2-[(S)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10794279
(4R,5R)-2,2-dimethyl-4,5-bis[(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylmethoxyethyl]-1,3-dioxolane
CID 10580061
(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol
CID 42598086
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
5-[1,2-bis(phenylmethoxy)ethyl]-3-propan-2-yloxolan-2-one
CID 68861590
(2R)-3-(4-methylphenyl)sulfinyl-2-(phenylmethoxymethyl)-2,5-dihydrofuran
CID 102433132
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(3S,4S,5R,6R)-2-(benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 152748435
(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 69191047

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane (CID 15946987) is (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane is Cc1ccc(S(=O)[C@@H]2O[C@@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H]3O[C@H]32)cc1.
What is the InChIKey of (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is PEPLEZHERSIEFQ-BTZSJJNBSA-N. The full InChI is InChI=1S/C27H28O5S/c1-19-12-14-22(15-13-19)33(28)27-26-25(31-26)24(32-27)23(30-17-21-10-6-3-7-11-21)18-29-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23-,24+,25-,26-,27+,33?/m1/s1.
What are the key properties of (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 464.58 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 15946987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).