(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

C24H30O6 — CID 22941070

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)c(C)c4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1C
InChIInChI=1S/C24H30O6/c1-12-5-7-16(9-14(12)3)19-21(27)23(29)20(17-8-6-13(2)15(4)10-17)22(28,18(26)11-25)24(19,23)30/h5-10,18-21,25-30H,11H2,1-4H3/t18-,19?,20?,21?,22+,23+,24+/m1/s1
InChIKeyRMPOAFHUOZIMFX-RVKXUJKVSA-N
MW414.50 g/mol
LogP0.72
Rot. Bonds4

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

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 22941070) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID22941070
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)c(C)c4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1C
InChIInChI=1S/C24H30O6/c1-12-5-7-16(9-14(12)3)19-21(27)23(29)20(17-8-6-13(2)15(4)10-17)22(28,18(26)11-25)24(19,23)30/h5-10,18-21,25-30H,11H2,1-4H3/t18-,19?,20?,21?,22+,23+,24+/m1/s1
InChIKeyRMPOAFHUOZIMFX-RVKXUJKVSA-N
XLogP0.72
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 50.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (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) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.
What is the SMILES notation for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is Cc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)c(C)c4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1C.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is RMPOAFHUOZIMFX-RVKXUJKVSA-N. The full InChI is InChI=1S/C24H30O6/c1-12-5-7-16(9-14(12)3)19-21(27)23(29)20(17-8-6-13(2)15(4)10-17)22(28,18(26)11-25)24(19,23)30/h5-10,18-21,25-30H,11H2,1-4H3/t18-,19?,20?,21?,22+,23+,24+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 414.50 g/mol, XLogP of 0.72, 4 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]-3,6-bis(3,4-dimethylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 22941070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).