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

C20H22O6 — CID 22817781

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccccc2)[C@]2(O)C(O)C(c3ccccc3)[C@@]21O
InChIInChI=1S/C20H22O6/c21-11-14(22)18(24)16(13-9-5-2-6-10-13)19(25)17(23)15(20(18,19)26)12-7-3-1-4-8-12/h1-10,14-17,21-26H,11H2/t14-,15?,16?,17?,18+,19+,20+/m1/s1
InChIKeyNFVLDMQCAATONL-GRHMMIEISA-N
MW358.39 g/mol
LogP-0.51
Rot. Bonds4

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

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 22817781) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID22817781
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccccc2)[C@]2(O)C(O)C(c3ccccc3)[C@@]21O
InChIInChI=1S/C20H22O6/c21-11-14(22)18(24)16(13-9-5-2-6-10-13)19(25)17(23)15(20(18,19)26)12-7-3-1-4-8-12/h1-10,14-17,21-26H,11H2/t14-,15?,16?,17?,18+,19+,20+/m1/s1
InChIKeyNFVLDMQCAATONL-GRHMMIEISA-N
XLogP-0.51
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.51
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-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 22817781) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[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-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol is OC[C@@H](O)[C@]1(O)C(c2ccccc2)[C@]2(O)C(O)C(c3ccccc3)[C@@]21O.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is NFVLDMQCAATONL-GRHMMIEISA-N. The full InChI is InChI=1S/C20H22O6/c21-11-14(22)18(24)16(13-9-5-2-6-10-13)19(25)17(23)15(20(18,19)26)12-7-3-1-4-8-12/h1-10,14-17,21-26H,11H2/t14-,15?,16?,17?,18+,19+,20+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 358.39 g/mol, XLogP of -0.51, 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-diphenylbicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 22817781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).