(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol

C9H18O4 — CID 58214742

IUPAC(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol
SMILESCOC1OC(C)(C)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O4/c1-5-6(10)7(11)8(12-4)13-9(5,2)3/h5-8,10-11H,1-4H3/t5-,6-,7+,8?/m1/s1
InChIKeyYTCVWWQMSRDLLT-HBFKVTOISA-N
MW190.24 g/mol
LogP0.13
Rot. Bonds1

About (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol

(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol (PubChem CID 58214742) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol
PubChem CID58214742
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol
SMILESCOC1OC(C)(C)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O4/c1-5-6(10)7(11)8(12-4)13-9(5,2)3/h5-8,10-11H,1-4H3/t5-,6-,7+,8?/m1/s1
InChIKeyYTCVWWQMSRDLLT-HBFKVTOISA-N
XLogP0.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
2-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-2-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 20671286
5-methoxyoxolane-2,3,4-triol
CID 122494930
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
[(2R,4S,5R)-4-hydroxy-2,5-dimethoxy-6,6-dimethyloxan-3-yl] carbamate
CID 70949660
(3R,4R,5S,6S)-2-ethoxy-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 141134965
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
N-[7-[(3S,4R,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide
CID 58214575

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol?
The IUPAC name of (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol (CID 58214742) is (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol is COC1OC(C)(C)[C@H](C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol?
The InChIKey is YTCVWWQMSRDLLT-HBFKVTOISA-N. The full InChI is InChI=1S/C9H18O4/c1-5-6(10)7(11)8(12-4)13-9(5,2)3/h5-8,10-11H,1-4H3/t5-,6-,7+,8?/m1/s1.
What are the key properties of (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol?
(3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol has a molecular weight of 190.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-methoxy-5,6,6-trimethyloxane-3,4-diol is sourced from PubChem (CID 58214742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).