(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal

C12H16O4 — CID 22816325

IUPAC(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O
InChIInChI=1S/C12H16O4/c13-3-1-2-8-9-7-12(15-4-5-16-12)10(9)6-11(8)14/h1-3,8-11,14H,4-7H2/b2-1+/t8-,9-,10+,11-/m0/s1
InChIKeyLNKRPWXVOBGXBN-NMWQRQFSSA-N
MW224.26 g/mol
LogP0.50
Rot. Bonds2

About (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal

(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal (PubChem CID 22816325) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal
PubChem CID22816325
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal
SMILESO=C/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O
InChIInChI=1S/C12H16O4/c13-3-1-2-8-9-7-12(15-4-5-16-12)10(9)6-11(8)14/h1-3,8-11,14H,4-7H2/b2-1+/t8-,9-,10+,11-/m0/s1
InChIKeyLNKRPWXVOBGXBN-NMWQRQFSSA-N
XLogP0.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal?
The IUPAC name of (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal (CID 22816325) is (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal is O=C/C=C/[C@H]1[C@@H]2CC3(OCCO3)[C@@H]2C[C@@H]1O.
What is the InChIKey of (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal?
The InChIKey is LNKRPWXVOBGXBN-NMWQRQFSSA-N. The full InChI is InChI=1S/C12H16O4/c13-3-1-2-8-9-7-12(15-4-5-16-12)10(9)6-11(8)14/h1-3,8-11,14H,4-7H2/b2-1+/t8-,9-,10+,11-/m0/s1.
What are the key properties of (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal?
(E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal has a molecular weight of 224.26 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1'S,2'S,3'S,5'R)-3'-hydroxyspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-yl]prop-2-enal is sourced from PubChem (CID 22816325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).