(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde

C12H18O5 — CID 154707625

IUPAC(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1C[C@H](O)C(C=O)O1
InChIInChI=1S/C12H18O5/c1-4-8-11(17-12(2,3)16-8)9-5-7(14)10(6-13)15-9/h4,6-11,14H,1,5H2,2-3H3/t7-,8-,9-,10?,11-/m0/s1
InChIKeyQHHAGLFUHJJQPP-DNEDZOLUSA-N
MW242.27 g/mol
LogP0.41
Rot. Bonds3

About (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde

(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde (PubChem CID 154707625) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde
PubChem CID154707625
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1C[C@H](O)C(C=O)O1
InChIInChI=1S/C12H18O5/c1-4-8-11(17-12(2,3)16-8)9-5-7(14)10(6-13)15-9/h4,6-11,14H,1,5H2,2-3H3/t7-,8-,9-,10?,11-/m0/s1
InChIKeyQHHAGLFUHJJQPP-DNEDZOLUSA-N
XLogP0.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione
CID 89013487
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxypentane-1,3-dione
CID 89013488
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one
CID 11426500
(2R,3R)-3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxypropanoic acid
CID 11557819

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde?
The IUPAC name of (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde (CID 154707625) is (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde.
What is the SMILES notation for (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde?
The canonical SMILES for (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1C[C@H](O)C(C=O)O1.
What is the InChIKey of (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde?
The InChIKey is QHHAGLFUHJJQPP-DNEDZOLUSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-8-11(17-12(2,3)16-8)9-5-7(14)10(6-13)15-9/h4,6-11,14H,1,5H2,2-3H3/t7-,8-,9-,10?,11-/m0/s1.
What are the key properties of (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde?
(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde is sourced from PubChem (CID 154707625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).