(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

C23H28O6 — CID 22828666

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCC(C)c1ccc(C2[C@]3(O)C(O)C(c4ccccc4)[C@]3(O)[C@]2(O)[C@H](O)CO)cc1
InChIInChI=1S/C23H28O6/c1-13(2)14-8-10-16(11-9-14)19-21(27,17(25)12-24)23(29)18(20(26)22(19,23)28)15-6-4-3-5-7-15/h3-11,13,17-20,24-29H,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1
InChIKeyVLTPKBLGHJJOJR-YVLWGGILSA-N
MW400.47 g/mol
LogP0.61
Rot. Bonds5

About (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 22828666) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID22828666
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCC(C)c1ccc(C2[C@]3(O)C(O)C(c4ccccc4)[C@]3(O)[C@]2(O)[C@H](O)CO)cc1
InChIInChI=1S/C23H28O6/c1-13(2)14-8-10-16(11-9-14)19-21(27,17(25)12-24)23(29)18(20(26)22(19,23)28)15-6-4-3-5-7-15/h3-11,13,17-20,24-29H,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1
InChIKeyVLTPKBLGHJJOJR-YVLWGGILSA-N
XLogP0.61
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol with MolForge

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Related Compounds

(1R,2R,3S,4S,6R)-4-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11552441
(1R,2R,3S,4S,6R)-4-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11559484
(1R,2R,3S,4S,6R)-4-[3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 11566856
(1R,2R,3S,4R,5R)-1-[5-[(4-ethylphenyl)methyl]-2-methylphenyl]-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11718001
1-Deoxy-1,1-bis(3,4-dimethylphenyl)hexitol
CID 242195
1,3:2,4-Di-p-methylbenzylidenesorbitol
CID 18596513
(1R,2R,4S)-2-((R)-1,2-dihydroxyethyl)-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetraol
CID 22817781
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
CID 22941070
1,3,4,5,6-Pentabenzylinositol
CID 69938497
Tetra-benzyl myo-inositol
CID 129713472
Penta-benzyl-myo-inositol
CID 129713486
(+/-)3,4,5,6-Tetrabenzylinositol
CID 129722850

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 22828666) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.
What is the SMILES notation for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is CC(C)c1ccc(C2[C@]3(O)C(O)C(c4ccccc4)[C@]3(O)[C@]2(O)[C@H](O)CO)cc1.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is VLTPKBLGHJJOJR-YVLWGGILSA-N. The full InChI is InChI=1S/C23H28O6/c1-13(2)14-8-10-16(11-9-14)19-21(27,17(25)12-24)23(29)18(20(26)22(19,23)28)15-6-4-3-5-7-15/h3-11,13,17-20,24-29H,12H2,1-2H3/t17-,18?,19?,20?,21+,22+,23+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 400.47 g/mol, XLogP of 0.61, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-phenyl-3-(4-propan-2-ylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 22828666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).