(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol

C12H22O5 — CID 59901827

IUPAC(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
SMILESC=CC[C@H](O)C(OC)C1OC(C)(C)OC1CO
InChIInChI=1S/C12H22O5/c1-5-6-8(14)10(15-4)11-9(7-13)16-12(2,3)17-11/h5,8-11,13-14H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyYTYJKKBRKOREJE-FBAUCUACSA-N
MW246.30 g/mol
LogP0.45
Rot. Bonds6

About (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol

(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol (PubChem CID 59901827) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
PubChem CID59901827
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
SMILESC=CC[C@H](O)C(OC)C1OC(C)(C)OC1CO
InChIInChI=1S/C12H22O5/c1-5-6-8(14)10(15-4)11-9(7-13)16-12(2,3)17-11/h5,8-11,13-14H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyYTYJKKBRKOREJE-FBAUCUACSA-N
XLogP0.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The IUPAC name of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol (CID 59901827) is (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The canonical SMILES for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol is C=CC[C@H](O)C(OC)C1OC(C)(C)OC1CO.
What is the InChIKey of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The InChIKey is YTYJKKBRKOREJE-FBAUCUACSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-6-8(14)10(15-4)11-9(7-13)16-12(2,3)17-11/h5,8-11,13-14H,1,6-7H2,2-4H3/t8-,9?,10?,11?/m0/s1.
What are the key properties of (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol has a molecular weight of 246.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol is sourced from PubChem (CID 59901827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).