[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol

C13H22O3 — CID 10704445

IUPAC[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol
SMILESC=CCC1(CC=C)C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,11,14H,1-2,7-10H2,3-4H3/t11-/m0/s1
InChIKeyNJQUZSGCXFFTSH-NSHDSACASA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds5

About [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol

[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol (PubChem CID 10704445) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol
PubChem CID10704445
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol
SMILESC=CCC1(CC=C)C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,11,14H,1-2,7-10H2,3-4H3/t11-/m0/s1
InChIKeyNJQUZSGCXFFTSH-NSHDSACASA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
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

(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
(4-methyl-4-prop-2-enyloxolan-2-yl)methanol
CID 130147797
[(4R,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]methanol
CID 11344917
[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 10986806
actinium;(6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 18716206
(6,6-dimethyl-4-prop-2-enylmorpholin-2-yl)methanol
CID 114779640
(3S,5S)-5-(hydroxymethyl)-3-methyl-3-prop-2-enylpyrrolidin-2-one
CID 142636257
[(3aS,6R,6aS)-2,2,3a-trimethyl-4-prop-2-enoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 134938280
(2S,3R,4S)-4-ethenyl-2-(hydroxymethyl)-2,5,5-trimethyloxolan-3-ol
CID 14589060
[(3S,5S)-5-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methanol
CID 163541626
1,1-dichloro-2-methyl-2-prop-2-enylcyclopropane
CID 70399256

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol?
The IUPAC name of [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol (CID 10704445) is [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol?
The canonical SMILES for [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol is C=CCC1(CC=C)C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol?
The InChIKey is NJQUZSGCXFFTSH-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-13(8-6-2)9-11(10-14)15-12(3,4)16-13/h5-6,11,14H,1-2,7-10H2,3-4H3/t11-/m0/s1.
What are the key properties of [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol?
[(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-6,6-bis(prop-2-enyl)-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 10704445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).