[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin

C16H26O6Sn — CID 59872129

IUPAC[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin
SMILESCCC1O[C@@H](O[C@@H]2C(C)C=COC2CC)C(O)C(C=[Sn]=O)[C@H]1O
InChIInChI=1S/C16H26O5.O.Sn/c1-5-11-13(17)10(4)14(18)16(20-11)21-15-9(3)7-8-19-12(15)6-2;;/h4,7-18H,5-6H2,1-3H3;;/t9?,10?,11?,12?,13-,14?,15-,16+;;/m1../s1
InChIKeyNRWLRPUIBLSHBA-KHPSSIJFSA-N
MW433.09 g/mol
LogP0.65
Rot. Bonds5

About [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin

[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin (PubChem CID 59872129) has the molecular formula C16H26O6Sn and a molecular weight of 433.09 g/mol. Its IUPAC name is [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin.

Molecular Properties

Compound Name[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin
PubChem CID59872129
Molecular FormulaC16H26O6Sn
Molecular Weight433.09 g/mol
Exact Mass434.08
IUPAC Name[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin
SMILESCCC1O[C@@H](O[C@@H]2C(C)C=COC2CC)C(O)C(C=[Sn]=O)[C@H]1O
InChIInChI=1S/C16H26O5.O.Sn/c1-5-11-13(17)10(4)14(18)16(20-11)21-15-9(3)7-8-19-12(15)6-2;;/h4,7-18H,5-6H2,1-3H3;;/t9?,10?,11?,12?,13-,14?,15-,16+;;/m1../s1
InChIKeyNRWLRPUIBLSHBA-KHPSSIJFSA-N
XLogP0.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.09
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin with MolForge

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Related Compounds

(3R,4S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[[(3S)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
CID 90815424
2-ethyl-6-[[6-[(2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl)oxy]-3,4,5-trimethyloxan-2-yl]methoxy]-3,4,5-trimethyloxane
CID 20708699
2-(2,6-diethyl-3,5-dihydroxyoxan-4-yl)oxy-6-ethyloxane-3,4,5-triol
CID 21339731
(2R,3R,4S,5S,6S)-2-ethyl-6-[(2R,3R,4R,5S,6S)-2-ethyl-6-[(2R,3R,4R,5S,6R)-2-ethyl-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 163711682
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569
(2R,4S,5R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoxane-2,3,5-triol
CID 126492470
3-(6-ethyl-5-hydroxy-3,4-dimethyloxan-2-yl)oxy-4,6-dimethylcyclohexane-1,2-diol
CID 59612294
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6S)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 163909769
(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6R)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol
CID 163470455
(2R,3S,4R)-2-ethyl-3,4-dihydro-2H-pyran-3,4-diol
CID 118517723
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin?
The IUPAC name of [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin (CID 59872129) is [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin.
What is the SMILES notation for [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin?
The canonical SMILES for [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin is CCC1O[C@@H](O[C@@H]2C(C)C=COC2CC)C(O)C(C=[Sn]=O)[C@H]1O.
What is the InChIKey of [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin?
The InChIKey is NRWLRPUIBLSHBA-KHPSSIJFSA-N. The full InChI is InChI=1S/C16H26O5.O.Sn/c1-5-11-13(17)10(4)14(18)16(20-11)21-15-9(3)7-8-19-12(15)6-2;;/h4,7-18H,5-6H2,1-3H3;;/t9?,10?,11?,12?,13-,14?,15-,16+;;/m1../s1.
What are the key properties of [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin?
[(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin has a molecular weight of 433.09 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-2-ethyl-6-[[(3R)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]methylidene-oxotin is sourced from PubChem (CID 59872129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).