(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol

C16H24O6 — CID 97293279

IUPAC(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc([C@@H](O)CCC2OCCCO2)cc(OC)c1OC
InChIInChI=1S/C16H24O6/c1-18-13-9-11(10-14(19-2)16(13)20-3)12(17)5-6-15-21-7-4-8-22-15/h9-10,12,15,17H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyVYAOVIOGLUKAAR-LBPRGKRZSA-N
MW312.36 g/mol
LogP2.29
Rot. Bonds7

About (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol

(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol (PubChem CID 97293279) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
PubChem CID97293279
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc([C@@H](O)CCC2OCCCO2)cc(OC)c1OC
InChIInChI=1S/C16H24O6/c1-18-13-9-11(10-14(19-2)16(13)20-3)12(17)5-6-15-21-7-4-8-22-15/h9-10,12,15,17H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyVYAOVIOGLUKAAR-LBPRGKRZSA-N
XLogP2.29
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-3-(1,3-dioxan-2-yl)-1-(2-methoxyphenyl)propan-1-ol
CID 97293200
(1S)-1-(3,4-dimethylphenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293235
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
(1R)-3-(1,3-dioxan-2-yl)-1-(4-ethylphenyl)propan-1-ol
CID 97293246
(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293209
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
(1R)-3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 97293344
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-ol
CID 115821691
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The IUPAC name of (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol (CID 97293279) is (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol.
What is the SMILES notation for (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The canonical SMILES for (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol is COc1cc([C@@H](O)CCC2OCCCO2)cc(OC)c1OC.
What is the InChIKey of (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The InChIKey is VYAOVIOGLUKAAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24O6/c1-18-13-9-11(10-14(19-2)16(13)20-3)12(17)5-6-15-21-7-4-8-22-15/h9-10,12,15,17H,4-8H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
(1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol has a molecular weight of 312.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(1,3-dioxan-2-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 97293279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).