(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol

C9H18O3 — CID 89491478

IUPAC(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol
SMILESCC(C)[C@H]1OC[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C9H18O3/c1-5(2)9-8(11)6(3)7(10)4-12-9/h5-11H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyNVVZCHSPISDUMN-JQCXWYLXSA-N
MW174.24 g/mol
LogP0.40
Rot. Bonds1

About (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol

(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol (PubChem CID 89491478) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol
PubChem CID89491478
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol
SMILESCC(C)[C@H]1OC[C@@H](O)[C@H](C)[C@H]1O
InChIInChI=1S/C9H18O3/c1-5(2)9-8(11)6(3)7(10)4-12-9/h5-11H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1
InChIKeyNVVZCHSPISDUMN-JQCXWYLXSA-N
XLogP0.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4-methyl-2-propan-2-yloxane-3,5-diol
CID 76796357
5-methyl-6-propan-2-yloxane-3,4-diol
CID 118603929
(3R,4S,5S)-4,5-dimethyl-2-propan-2-yloxan-3-ol;(3R,4S,5S)-3-methoxy-4,5-dimethyl-2-propan-2-yloxane;(3R,4S,5R)-3-methoxy-5-methyl-2-propan-2-yloxan-4-ol;(3S,4S,5R)-5-methoxy-4-methyl-6-propan-2-yloxan-3-ol;(3R,4S,5R)-5-methoxy-6-propan-2-yloxane-3,4-diol;(3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol;(3R,4S,5R)-5-methyl-2-propan-2-yloxane-3,4-diol
CID 158701007
(3R,4S,5R)-5-[(2R)-1-hydroxypropan-2-yl]-4-methyloxolan-3-ol
CID 10441964
(2S,3R,4S)-2-[(1R)-1-hydroxyethyl]oxolane-3,4-diol
CID 18667402
(2S,3S,4R,5R)-5-methoxy-2-propan-2-yloxane-3,4-diol
CID 130359987
2-propan-2-yloxane-3,4-diol
CID 70217654
(2S,3S,4R)-2-[1,2-dihydroxy-2-[(2S,3S,4R)-3,4,5-trihydroxyoxan-2-yl]ethyl]oxane-3,4,5-triol
CID 57168192
(3S,4R,5R,6R)-6-methyl-5-propan-2-yloxyoxane-3,4-diol
CID 100998822
5-(2-methoxypropyl)-4-methyloxolan-3-ol
CID 123721977
(2R,3S,4R)-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolane-3,4-diol
CID 162949873
(2R,3R,4S)-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolane-3,4-diol
CID 20835708

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol (CID 89491478) is (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol is CC(C)[C@H]1OC[C@@H](O)[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol?
The InChIKey is NVVZCHSPISDUMN-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H18O3/c1-5(2)9-8(11)6(3)7(10)4-12-9/h5-11H,4H2,1-3H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol?
(2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol has a molecular weight of 174.24 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-4-methyl-2-propan-2-yloxane-3,5-diol is sourced from PubChem (CID 89491478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).