(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one

C14H20O3 — CID 127041837

IUPAC(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one
SMILESCC(C)C1=CC[C@H](CO)[C@]12CCC(=O)[C@H]1O[C@H]12
InChIInChI=1S/C14H20O3/c1-8(2)10-4-3-9(7-15)14(10)6-5-11(16)12-13(14)17-12/h4,8-9,12-13,15H,3,5-7H2,1-2H3/t9-,12-,13-,14-/m1/s1
InChIKeyVBJUFKHLIZEGBO-ICGCDAGXSA-N
MW236.31 g/mol
LogP1.70
Rot. Bonds2

About (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one

(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one (PubChem CID 127041837) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one.

Molecular Properties

Compound Name(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one
PubChem CID127041837
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one
SMILESCC(C)C1=CC[C@H](CO)[C@]12CCC(=O)[C@H]1O[C@H]12
InChIInChI=1S/C14H20O3/c1-8(2)10-4-3-9(7-15)14(10)6-5-11(16)12-13(14)17-12/h4,8-9,12-13,15H,3,5-7H2,1-2H3/t9-,12-,13-,14-/m1/s1
InChIKeyVBJUFKHLIZEGBO-ICGCDAGXSA-N
XLogP1.70
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one?
The IUPAC name of (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one (CID 127041837) is (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one.
What is the SMILES notation for (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one?
The canonical SMILES for (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one is CC(C)C1=CC[C@H](CO)[C@]12CCC(=O)[C@H]1O[C@H]12.
What is the InChIKey of (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one?
The InChIKey is VBJUFKHLIZEGBO-ICGCDAGXSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)10-4-3-9(7-15)14(10)6-5-11(16)12-13(14)17-12/h4,8-9,12-13,15H,3,5-7H2,1-2H3/t9-,12-,13-,14-/m1/s1.
What are the key properties of (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one?
(1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4'S,5R,6S)-4'-(hydroxymethyl)-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-one is sourced from PubChem (CID 127041837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).