(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol

C15H18O4 — CID 170028211

IUPAC(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol
SMILESOCc1cccc(C23CCC4(OCCO4)C(C2)O3)c1
InChIInChI=1S/C15H18O4/c16-10-11-2-1-3-12(8-11)14-4-5-15(13(9-14)19-14)17-6-7-18-15/h1-3,8,13,16H,4-7,9-10H2
InChIKeyNOCKFJMSXFFXQE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.70
Rot. Bonds2

About (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol

(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol (PubChem CID 170028211) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol.

Molecular Properties

Compound Name(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol
PubChem CID170028211
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol
SMILESOCc1cccc(C23CCC4(OCCO4)C(C2)O3)c1
InChIInChI=1S/C15H18O4/c16-10-11-2-1-3-12(8-11)14-4-5-15(13(9-14)19-14)17-6-7-18-15/h1-3,8,13,16H,4-7,9-10H2
InChIKeyNOCKFJMSXFFXQE-UHFFFAOYSA-N
XLogP1.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S,8R,9R,10S)-7-(3-(4-ethylbenzyl)-4-methylphenyl)-1,6-dioxaspiro[4.5]decane-8,9,10-triol
CID 46881762
(3S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 51358842
(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-5-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 51358841
(1S,3'R,4'S,5'S,6'R)-6,6'-Bis(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol
CID 57556403
8-[(4-Fluorophenyl)-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 68188218
[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]methanol
CID 11067677
(1R,2S)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol
CID 14842057
(1S,2R)-2-[(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypropan-2-yl]-1-phenylbut-3-en-1-ol
CID 14842058
2-Ethenyl-5-methyl-1,7-bis(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 85359119
(E)-5-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]-3-methylpent-2-en-1-ol
CID 134972721
[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
CID 139257567
[(2S,4S)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
CID 139257568

Frequently Asked Questions

What is the IUPAC name of (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol?
The IUPAC name of (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol (CID 170028211) is (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol.
What is the SMILES notation for (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol?
The canonical SMILES for (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol is OCc1cccc(C23CCC4(OCCO4)C(C2)O3)c1.
What is the InChIKey of (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol?
The InChIKey is NOCKFJMSXFFXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-10-11-2-1-3-12(8-11)14-4-5-15(13(9-14)19-14)17-6-7-18-15/h1-3,8,13,16H,4-7,9-10H2.
What are the key properties of (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol?
(3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol has a molecular weight of 262.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-spiro[1,3-dioxolane-2,4'-6-oxabicyclo[3.1.1]heptane]-1'-ylphenyl)methanol is sourced from PubChem (CID 170028211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).