(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol

C10H18O3 — CID 14589060

IUPAC(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
SMILESC=C[C@H]1[C@@H](O)[C@](C)(CO)OC1(C)C
InChIInChI=1S/C10H18O3/c1-5-7-8(12)10(4,6-11)13-9(7,2)3/h5,7-8,11-12H,1,6H2,2-4H3/t7-,8+,10-/m0/s1
InChIKeyDNHGCTXLAMDJER-XKSSXDPKSA-N
MW186.25 g/mol
LogP0.71
Rot. Bonds2

About (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol

(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol (PubChem CID 14589060) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
PubChem CID14589060
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
SMILESC=C[C@H]1[C@@H](O)[C@](C)(CO)OC1(C)C
InChIInChI=1S/C10H18O3/c1-5-7-8(12)10(4,6-11)13-9(7,2)3/h5,7-8,11-12H,1,6H2,2-4H3/t7-,8+,10-/m0/s1
InChIKeyDNHGCTXLAMDJER-XKSSXDPKSA-N
XLogP0.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.71
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

(6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 15923819
[(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 14190097
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 162400093
[(3S)-1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl]methanol
CID 15172597
[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol
CID 10704445
(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
CID 23244380
(5S,7R)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
CID 89359561
(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
CID 89359599
[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
CID 45120381
(2S,3S,5S,6R)-6-(hydroxymethyl)-6-methyloxane-2,3,4,4,5-pentol
CID 57122602
2-[5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethanol
CID 130148007
1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol?
The IUPAC name of (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol (CID 14589060) is (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol is C=C[C@H]1[C@@H](O)[C@](C)(CO)OC1(C)C.
What is the InChIKey of (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol?
The InChIKey is DNHGCTXLAMDJER-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7-8(12)10(4,6-11)13-9(7,2)3/h5,7-8,11-12H,1,6H2,2-4H3/t7-,8+,10-/m0/s1.
What are the key properties of (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol?
(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol has a molecular weight of 186.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol is sourced from PubChem (CID 14589060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).