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

C22H26O6 — CID 18596513

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1
InChIInChI=1S/C22H26O6/c1-12-3-7-14(8-4-12)17-19(25)21(27)18(15-9-5-13(2)6-10-15)20(26,16(24)11-23)22(17,21)28/h3-10,16-19,23-28H,11H2,1-2H3/t16-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyMJPRYKBMEQUDDW-VEYOIHGOSA-N
MW386.44 g/mol
LogP0.11
Rot. Bonds4

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

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 18596513) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)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(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID18596513
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESCc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1
InChIInChI=1S/C22H26O6/c1-12-3-7-14(8-4-12)17-19(25)21(27)18(15-9-5-13(2)6-10-15)20(26,16(24)11-23)22(17,21)28/h3-10,16-19,23-28H,11H2,1-2H3/t16-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyMJPRYKBMEQUDDW-VEYOIHGOSA-N
XLogP0.11
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 50.11
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(4-methylphenyl)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(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 18596513) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)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(4-methylphenyl)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(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is Cc1ccc(C2C(O)[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@]23O)cc1.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is MJPRYKBMEQUDDW-VEYOIHGOSA-N. The full InChI is InChI=1S/C22H26O6/c1-12-3-7-14(8-4-12)17-19(25)21(27)18(15-9-5-13(2)6-10-15)20(26,16(24)11-23)22(17,21)28/h3-10,16-19,23-28H,11H2,1-2H3/t16-,17?,18?,19?,20+,21+,22+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 386.44 g/mol, XLogP of 0.11, 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(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 18596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).