(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol

C12H20O3 — CID 10488740

IUPAC(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
SMILESC=C[C@@H](O)[C@@H]1C[C@@H](O)[C@H](C)[C@H](/C=C/C)O1
InChIInChI=1S/C12H20O3/c1-4-6-11-8(3)10(14)7-12(15-11)9(13)5-2/h4-6,8-14H,2,7H2,1,3H3/b6-4+/t8-,9+,10+,11-,12-/m0/s1
InChIKeyQJRISYYFWACLKJ-DPUITWOFSA-N
MW212.29 g/mol
LogP1.26
Rot. Bonds3

About (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol

(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol (PubChem CID 10488740) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
PubChem CID10488740
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
SMILESC=C[C@@H](O)[C@@H]1C[C@@H](O)[C@H](C)[C@H](/C=C/C)O1
InChIInChI=1S/C12H20O3/c1-4-6-11-8(3)10(14)7-12(15-11)9(13)5-2/h4-6,8-14H,2,7H2,1,3H3/b6-4+/t8-,9+,10+,11-,12-/m0/s1
InChIKeyQJRISYYFWACLKJ-DPUITWOFSA-N
XLogP1.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Restrictinol
CID 10107729
(2S,3R,6S)-2,6-dimethyl-2-(4-methylpent-3-enyl)-6-vinyl-tetrahydropyran-3-ol
CID 129906296
(1beta,2beta,5beta)-p-Menth-3-ene-1,2,5-triol
CID 85408483
(1S,2S,3R)-2-methyl-5-propan-2-ylcyclohex-4-ene-1,2,3-triol
CID 11229214
(2S,3R,4S,5S)-4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-ol
CID 88485921
(2R,3S,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-ol
CID 153349112
Desmethylrestrictinol
CID 163007352
methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563909
ethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563910
propan-2-yl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563911
(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2-methylpropyl)oxane-3,4-diol
CID 90672267
(1S,2Z,4S,7E,11S,12R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 155568363

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The IUPAC name of (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol (CID 10488740) is (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol.
What is the SMILES notation for (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The canonical SMILES for (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol is C=C[C@@H](O)[C@@H]1C[C@@H](O)[C@H](C)[C@H](/C=C/C)O1.
What is the InChIKey of (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The InChIKey is QJRISYYFWACLKJ-DPUITWOFSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-11-8(3)10(14)7-12(15-11)9(13)5-2/h4-6,8-14H,2,7H2,1,3H3/b6-4+/t8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
(2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol has a molecular weight of 212.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol is sourced from PubChem (CID 10488740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).