(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol

C12H18O7 — CID 10446016

IUPAC(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol
SMILESO[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)C=C[C@@H]2O)C=C[C@H]1O
InChIInChI=1S/C12H18O7/c13-5-3-4-8(11(18)9(5)16)19-12-7(15)2-1-6(14)10(12)17/h1-18H/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyRBUWQGXBNSKMOC-VGEDYCIUSA-N
MW274.27 g/mol
LogP-2.95
Rot. Bonds2

About (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol

(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol (PubChem CID 10446016) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol
PubChem CID10446016
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol
SMILESO[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)C=C[C@@H]2O)C=C[C@H]1O
InChIInChI=1S/C12H18O7/c13-5-3-4-8(11(18)9(5)16)19-12-7(15)2-1-6(14)10(12)17/h1-18H/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyRBUWQGXBNSKMOC-VGEDYCIUSA-N
XLogP-2.95
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.27
LogP ≤ 5-2.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol (CID 10446016) is (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol is O[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)C=C[C@@H]2O)C=C[C@H]1O.
What is the InChIKey of (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol?
The InChIKey is RBUWQGXBNSKMOC-VGEDYCIUSA-N. The full InChI is InChI=1S/C12H18O7/c13-5-3-4-8(11(18)9(5)16)19-12-7(15)2-1-6(14)10(12)17/h1-18H/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol?
(1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol has a molecular weight of 274.27 g/mol, XLogP of -2.95, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[(1S,4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxycyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 10446016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).