(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol

C9H18O6 — CID 68728955

IUPAC(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
SMILESCOC1[C@@H](OC)[C@H](O)C(O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C9H18O6/c1-13-7-5(11)4(10)6(12)8(14-2)9(7)15-3/h4-12H,1-3H3/t4?,5-,6-,7-,8+,9?/m1/s1
InChIKeySYBOAVPAUNFUFI-JPVZBJKMSA-N
MW222.24 g/mol
LogP-1.87
Rot. Bonds3

About (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol

(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol (PubChem CID 68728955) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
PubChem CID68728955
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
SMILESCOC1[C@@H](OC)[C@H](O)C(O)[C@@H](O)[C@H]1OC
InChIInChI=1S/C9H18O6/c1-13-7-5(11)4(10)6(12)8(14-2)9(7)15-3/h4-12H,1-3H3/t4?,5-,6-,7-,8+,9?/m1/s1
InChIKeySYBOAVPAUNFUFI-JPVZBJKMSA-N
XLogP-1.87
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol?
The IUPAC name of (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol (CID 68728955) is (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol?
The canonical SMILES for (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol is COC1[C@@H](OC)[C@H](O)C(O)[C@@H](O)[C@H]1OC.
What is the InChIKey of (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol?
The InChIKey is SYBOAVPAUNFUFI-JPVZBJKMSA-N. The full InChI is InChI=1S/C9H18O6/c1-13-7-5(11)4(10)6(12)8(14-2)9(7)15-3/h4-12H,1-3H3/t4?,5-,6-,7-,8+,9?/m1/s1.
What are the key properties of (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol?
(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol has a molecular weight of 222.24 g/mol, XLogP of -1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol is sourced from PubChem (CID 68728955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).