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

C12H22O5 — CID 59047972

IUPAC(1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
SMILESC=CC[C@H](O)[C@H](OC)C1OC(C)(C)O[C@H]1CO
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-KXBCIPKXSA-N
MW246.30 g/mol
LogP0.45
Rot. Bonds6

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

(1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol (PubChem CID 59047972) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
PubChem CID59047972
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
SMILESC=CC[C@H](O)[C@H](OC)C1OC(C)(C)O[C@H]1CO
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-KXBCIPKXSA-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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Related Compounds

(2R,3R,4R,5R)-2-((R)-1,2-dihydroxyethyl)-5-(undec-10-enyloxy)-tetrahydrofuran-3,4-diol
CID 44442295
(2R,3R,4R,5S)-2-((R)-1,2-dihydroxyethyl)-5-(undec-10-enyloxy)-tetrahydrofuran-3,4-diol
CID 44442296
(3R,4R,5S)-5-((R)-2-hydroxy-1-(undec-10-enyloxy)ethyl)-tetrahydrofuran-2,3,4-triol
CID 44442298
(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11321231
2,2-Dimethyl-alpha-2-propenyl-1,3-dioxolane-4-methanol
CID 12641532
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10607289
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10920969
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 11229054
4,7-Anhydro-1,2,3-trideoxy-D-gluco-oct-1-enitol
CID 16082406
Allyl fucoside
CID 22820540
alpha-Allyl glucose
CID 22868383

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The IUPAC name of (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol (CID 59047972) is (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol.
What is the SMILES notation for (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The canonical SMILES for (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol is C=CC[C@H](O)[C@H](OC)C1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
The InChIKey is YTYJKKBRKOREJE-KXBCIPKXSA-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 (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol?
(1S,2S)-1-[(5S)-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 (1S,2S)-1-[(5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol is sourced from PubChem (CID 59047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).