(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

C14H18O4 — CID 11970095

IUPAC(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESC=CC[C@@]12CC(C=CC13OCCO3)OC(=O)[C@@H]2C
InChIInChI=1S/C14H18O4/c1-3-5-13-9-11(18-12(15)10(13)2)4-6-14(13)16-7-8-17-14/h3-4,6,10-11H,1,5,7-9H2,2H3/t10-,11?,13-/m0/s1
InChIKeyJNFQGFLNZDIVEC-BJEKPXQXSA-N
MW250.29 g/mol
LogP1.81
Rot. Bonds2

About (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (PubChem CID 11970095) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.

Molecular Properties

Compound Name(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
PubChem CID11970095
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESC=CC[C@@]12CC(C=CC13OCCO3)OC(=O)[C@@H]2C
InChIInChI=1S/C14H18O4/c1-3-5-13-9-11(18-12(15)10(13)2)4-6-14(13)16-7-8-17-14/h3-4,6,10-11H,1,5,7-9H2,2H3/t10-,11?,13-/m0/s1
InChIKeyJNFQGFLNZDIVEC-BJEKPXQXSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The IUPAC name of (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (CID 11970095) is (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.
What is the SMILES notation for (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The canonical SMILES for (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is C=CC[C@@]12CC(C=CC13OCCO3)OC(=O)[C@@H]2C.
What is the InChIKey of (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The InChIKey is JNFQGFLNZDIVEC-BJEKPXQXSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-5-13-9-11(18-12(15)10(13)2)4-6-14(13)16-7-8-17-14/h3-4,6,10-11H,1,5,7-9H2,2H3/t10-,11?,13-/m0/s1.
What are the key properties of (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one has a molecular weight of 250.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is sourced from PubChem (CID 11970095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).