(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

C27H28O4 — CID 10811839

IUPAC(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESc1ccc(COCC2[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H28O4/c1-4-10-20(11-5-1)16-28-19-23-24(29-17-21-12-6-2-7-13-21)26-27(31-26)25(23)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23?,24-,25+,26+,27-
InChIKeyGTQDNFUWHKNYGE-WOGJFKDVSA-N
MW416.52 g/mol
LogP4.77
Rot. Bonds10

About (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane

(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (PubChem CID 10811839) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
PubChem CID10811839
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
SMILESc1ccc(COCC2[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H28O4/c1-4-10-20(11-5-1)16-28-19-23-24(29-17-21-12-6-2-7-13-21)26-27(31-26)25(23)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23?,24-,25+,26+,27-
InChIKeyGTQDNFUWHKNYGE-WOGJFKDVSA-N
XLogP4.77
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 137325219
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane (CID 10811839) is (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is c1ccc(COCC2[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
The InChIKey is GTQDNFUWHKNYGE-WOGJFKDVSA-N. The full InChI is InChI=1S/C27H28O4/c1-4-10-20(11-5-1)16-28-19-23-24(29-17-21-12-6-2-7-13-21)26-27(31-26)25(23)30-18-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23?,24-,25+,26+,27-.
What are the key properties of (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane?
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane has a molecular weight of 416.52 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 10811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).