(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

C16H18O6S2 — CID 68974006

IUPAC(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccsc2)[C@]2(O)C(O)C(c3ccsc3)[C@@]21O
InChIInChI=1S/C16H18O6S2/c17-5-10(18)14(20)12(9-2-4-24-7-9)15(21)13(19)11(16(14,15)22)8-1-3-23-6-8/h1-4,6-7,10-13,17-22H,5H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1
InChIKeyHVARSKMDWCUZOH-AFWVLNJPSA-N
MW370.45 g/mol
LogP-0.39
Rot. Bonds4

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

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 68974006) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID68974006
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccsc2)[C@]2(O)C(O)C(c3ccsc3)[C@@]21O
InChIInChI=1S/C16H18O6S2/c17-5-10(18)14(20)12(9-2-4-24-7-9)15(21)13(19)11(16(14,15)22)8-1-3-23-6-8/h1-4,6-7,10-13,17-22H,5H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1
InChIKeyHVARSKMDWCUZOH-AFWVLNJPSA-N
XLogP-0.39
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol with MolForge

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Related Compounds

(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(4-ethylphenyl)-3-(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
CID 22828662
3-[(1R,4S,6R)-5-(3-carboxyphenyl)-6-[(1R)-1,2-dihydroxyethyl]-1,3,4,6-tetrahydroxy-2-bicyclo[2.2.0]hexanyl]benzoic acid
CID 18643928
(2,2-dimethyl-3-thiophen-3-ylcyclopropyl)methanol
CID 130488950
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
1-(2-thiophen-3-ylcyclopropyl)ethanol
CID 53275681
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]thiophene-3-carboxamide
CID 95292148
2-thiophen-3-ylcyclopent-3-en-1-ol
CID 75219436
2-(thiophen-3-ylmethylamino)propane-1,3-diol
CID 65312761
3-[(1R,2R)-2-(chloromethyl)cyclopropyl]thiophene
CID 67942354
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
(4-thiophen-3-ylpyrrolidin-3-yl)methanol;hydrochloride
CID 75481497
1-(1-hydroxy-2-thiophen-3-ylethyl)cycloheptan-1-ol
CID 103452194

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 68974006) is (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)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-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is OC[C@@H](O)[C@]1(O)C(c2ccsc2)[C@]2(O)C(O)C(c3ccsc3)[C@@]21O.
What is the InChIKey of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is HVARSKMDWCUZOH-AFWVLNJPSA-N. The full InChI is InChI=1S/C16H18O6S2/c17-5-10(18)14(20)12(9-2-4-24-7-9)15(21)13(19)11(16(14,15)22)8-1-3-23-6-8/h1-4,6-7,10-13,17-22H,5H2/t10-,11?,12?,13?,14+,15+,16+/m1/s1.
What are the key properties of (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 370.45 g/mol, XLogP of -0.39, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,6-di(thiophen-3-yl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 68974006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).