[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol

C12H20O3 — CID 162408373

IUPAC[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol
SMILESC=CCC1(CC=C)CO[C@@](C)(CO)CO1
InChIInChI=1S/C12H20O3/c1-4-6-12(7-5-2)10-14-11(3,8-13)9-15-12/h4-5,13H,1-2,6-10H2,3H3/t11-/m0/s1
InChIKeyVEBMRASBFISKCU-NSHDSACASA-N
MW212.29 g/mol
LogP1.68
Rot. Bonds5

About [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol

[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol (PubChem CID 162408373) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol
PubChem CID162408373
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol
SMILESC=CCC1(CC=C)CO[C@@](C)(CO)CO1
InChIInChI=1S/C12H20O3/c1-4-6-12(7-5-2)10-14-11(3,8-13)9-15-12/h4-5,13H,1-2,6-10H2,3H3/t11-/m0/s1
InChIKeyVEBMRASBFISKCU-NSHDSACASA-N
XLogP1.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol with MolForge

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Related Compounds

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CID 79734199
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CID 101932852
4-[(3-Methyloxetan-3-yl)oxymethyl]hepta-1,6-dien-4-ol
CID 162404747
[(2S)-2-prop-2-enyl-1,4-dioxan-2-yl]methanol
CID 162408582
2-Prop-2-enoxy-2-prop-2-enylpent-4-en-1-ol
CID 10631292
(2R)-3-prop-2-enylhex-5-ene-2,3-diol
CID 76764340
3-Prop-2-enylhex-5-ene-2,3-diol
CID 21592509
3-[4-(1,2-Dihydroxyethyl)hepta-1,6-dien-4-yloxy]-3-prop-2-enylhex-5-ene-1,2-diol
CID 22161299
2-Methoxy-2-propan-2-ylpent-4-en-1-ol
CID 23384820
3-Ethylhex-5-ene-2,3-diol
CID 57140060

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol?
The IUPAC name of [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol (CID 162408373) is [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol is C=CCC1(CC=C)CO[C@@](C)(CO)CO1.
What is the InChIKey of [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol?
The InChIKey is VEBMRASBFISKCU-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-12(7-5-2)10-14-11(3,8-13)9-15-12/h4-5,13H,1-2,6-10H2,3H3/t11-/m0/s1.
What are the key properties of [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol?
[(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol has a molecular weight of 212.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-5,5-bis(prop-2-enyl)-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 162408373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).