(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol

C22H44O6 — CID 70406349

IUPAC(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
SMILESCCCCOC1[C@@H](O)[C@@H](O)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C22H44O6/c1-5-9-13-25-19-17(23)18(24)20(26-14-10-6-2)22(28-16-12-8-4)21(19)27-15-11-7-3/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20?,21+,22+/m1/s1
InChIKeyOYQDBTHEXLLNGN-XIFZDOJDSA-N
MW404.59 g/mol
LogP3.46
Rot. Bonds16

About (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol

(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol (PubChem CID 70406349) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
PubChem CID70406349
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
SMILESCCCCOC1[C@@H](O)[C@@H](O)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C22H44O6/c1-5-9-13-25-19-17(23)18(24)20(26-14-10-6-2)22(28-16-12-8-4)21(19)27-15-11-7-3/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20?,21+,22+/m1/s1
InChIKeyOYQDBTHEXLLNGN-XIFZDOJDSA-N
XLogP3.46
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol (CID 70406349) is (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol is CCCCOC1[C@@H](O)[C@@H](O)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol?
The InChIKey is OYQDBTHEXLLNGN-XIFZDOJDSA-N. The full InChI is InChI=1S/C22H44O6/c1-5-9-13-25-19-17(23)18(24)20(26-14-10-6-2)22(28-16-12-8-4)21(19)27-15-11-7-3/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20?,21+,22+/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol?
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol has a molecular weight of 404.59 g/mol, XLogP of 3.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol is sourced from PubChem (CID 70406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).