(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol

C13H20O3 — CID 10998670

IUPAC(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
SMILESC=C1C[C@@H]2C=C[C@@H](O2)[C@@H]1O[C@@H](C)C[C@H](C)O
InChIInChI=1S/C13H20O3/c1-8-6-11-4-5-12(16-11)13(8)15-10(3)7-9(2)14/h4-5,9-14H,1,6-7H2,2-3H3/t9-,10-,11-,12+,13+/m0/s1
InChIKeyNPXLZLPZVOPJET-JZRPKSSGSA-N
MW224.30 g/mol
LogP1.81
Rot. Bonds4

About (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol

(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol (PubChem CID 10998670) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
PubChem CID10998670
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
SMILESC=C1C[C@@H]2C=C[C@@H](O2)[C@@H]1O[C@@H](C)C[C@H](C)O
InChIInChI=1S/C13H20O3/c1-8-6-11-4-5-12(16-11)13(8)15-10(3)7-9(2)14/h4-5,9-14H,1,6-7H2,2-3H3/t9-,10-,11-,12+,13+/m0/s1
InChIKeyNPXLZLPZVOPJET-JZRPKSSGSA-N
XLogP1.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6S,E)-2-(hydroxymethyl)-6-(prop-1-enyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 44586823
Chaunopyran A
CID 139589702
(1S,2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
CID 11288769
[(2R,3R)-3-[(E)-2-methyl-3-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]prop-2-enyl]oxiran-2-yl]methanol
CID 11737155
(2S,4S)-4-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
CID 15265974
(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
CID 102377682
6-[(E)-[3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-ol
CID 134864924
(2S,3S,5R)-5-ethyl-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 135042819
3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]propan-1-ol
CID 138968633
Ro09-1549
CID 139584528
2H-Pyran-3-ol, tetrahydro-2-(1,7-nonadiene-3,5-diynyl)-
CID 5366271
(1S,2S)-1,2-bis[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethane-1,2-diol
CID 11402562

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol?
The IUPAC name of (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol (CID 10998670) is (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol.
What is the SMILES notation for (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol?
The canonical SMILES for (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol is C=C1C[C@@H]2C=C[C@@H](O2)[C@@H]1O[C@@H](C)C[C@H](C)O.
What is the InChIKey of (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol?
The InChIKey is NPXLZLPZVOPJET-JZRPKSSGSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-11-4-5-12(16-11)13(8)15-10(3)7-9(2)14/h4-5,9-14H,1,6-7H2,2-3H3/t9-,10-,11-,12+,13+/m0/s1.
What are the key properties of (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol?
(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol has a molecular weight of 224.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol is sourced from PubChem (CID 10998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).