(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol

C24H40O12 — CID 139183359

IUPAC(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol
SMILESC=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O.C=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/2C12H20O6/c2*1-3-5-17-11-8(14)7(13)9(15)12(10(11)16)18-6-4-2/h2*3-4,7-16H,1-2,5-6H2/t2*7?,8-,9+,10?,11+,12-
InChIKeyFIVZNVRUQJVYOQ-PGVFZCRUSA-N
MW520.57 g/mol
LogP-2.83
Rot. Bonds12

About (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol

(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol (PubChem CID 139183359) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol.

Molecular Properties

Compound Name(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol
PubChem CID139183359
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Name(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol
SMILESC=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O.C=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/2C12H20O6/c2*1-3-5-17-11-8(14)7(13)9(15)12(10(11)16)18-6-4-2/h2*3-4,7-16H,1-2,5-6H2/t2*7?,8-,9+,10?,11+,12-
InChIKeyFIVZNVRUQJVYOQ-PGVFZCRUSA-N
XLogP-2.83
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-2.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol?
The IUPAC name of (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol (CID 139183359) is (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol.
What is the SMILES notation for (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol?
The canonical SMILES for (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol is C=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O.C=CCO[C@@H]1C(O)[C@H](OCC=C)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol?
The InChIKey is FIVZNVRUQJVYOQ-PGVFZCRUSA-N. The full InChI is InChI=1S/2C12H20O6/c2*1-3-5-17-11-8(14)7(13)9(15)12(10(11)16)18-6-4-2/h2*3-4,7-16H,1-2,5-6H2/t2*7?,8-,9+,10?,11+,12-.
What are the key properties of (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol?
(1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol has a molecular weight of 520.57 g/mol, XLogP of -2.83, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-4,6-bis(prop-2-enoxy)cyclohexane-1,2,3,5-tetrol is sourced from PubChem (CID 139183359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).