(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C12H22O4 — CID 89329031

IUPAC(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1C
InChIInChI=1S/C12H22O4/c1-4-5-10-8(2)12(15-3)11(16-10)6-9(14)7-13/h4,8-14H,1,5-7H2,2-3H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyOUIIVRRGPXGTSJ-KKJSVHSVSA-N
MW230.30 g/mol
LogP0.72
Rot. Bonds6

About (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 89329031) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID89329031
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1C
InChIInChI=1S/C12H22O4/c1-4-5-10-8(2)12(15-3)11(16-10)6-9(14)7-13/h4,8-14H,1,5-7H2,2-3H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyOUIIVRRGPXGTSJ-KKJSVHSVSA-N
XLogP0.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 89329031) is (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]1C.
What is the InChIKey of (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is OUIIVRRGPXGTSJ-KKJSVHSVSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-10-8(2)12(15-3)11(16-10)6-9(14)7-13/h4,8-14H,1,5-7H2,2-3H3/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 230.30 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 89329031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).