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

C15H24O3 — CID 127041839

IUPAC(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol
SMILESCC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@H]1O[C@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h5,9-10,12-13,16-17H,4,6-8H2,1-3H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyFDPAISQLXIASAM-MYBUGEPTSA-N
MW252.35 g/mol
LogP1.88
Rot. Bonds2

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

(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol (PubChem CID 127041839) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol.

Molecular Properties

Compound Name(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol
PubChem CID127041839
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol
SMILESCC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@H]1O[C@H]12
InChIInChI=1S/C15H24O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h5,9-10,12-13,16-17H,4,6-8H2,1-3H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyFDPAISQLXIASAM-MYBUGEPTSA-N
XLogP1.88
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
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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FR 65814
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(3R,4R,5S,6S)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane-5,6-diol
CID 163063636
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol?
The IUPAC name of (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol (CID 127041839) is (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol.
What is the SMILES notation for (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol?
The canonical SMILES for (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol is CC(C)C1=CC[C@H](CO)[C@]12CC[C@](C)(O)[C@H]1O[C@H]12.
What is the InChIKey of (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol?
The InChIKey is FDPAISQLXIASAM-MYBUGEPTSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h5,9-10,12-13,16-17H,4,6-8H2,1-3H3/t10-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol?
(1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol has a molecular weight of 252.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4'S,5R,6S)-4'-(hydroxymethyl)-2-methyl-1'-propan-2-ylspiro[7-oxabicyclo[4.1.0]heptane-5,5'-cyclopentene]-2-ol is sourced from PubChem (CID 127041839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).