3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H18O5 — CID 17129620

IUPAC3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1Cc1cccc(O)c1
InChIInChI=1S/C16H18O5/c17-12-6-4-5-11(9-12)10-13-14(18)20-16(21-15(13)19)7-2-1-3-8-16/h4-6,9,13,17H,1-3,7-8,10H2
InChIKeyGJIOAJWPIUZXTA-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.31
Rot. Bonds2

About 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 17129620) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID17129620
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESO=C1OC2(CCCCC2)OC(=O)C1Cc1cccc(O)c1
InChIInChI=1S/C16H18O5/c17-12-6-4-5-11(9-12)10-13-14(18)20-16(21-15(13)19)7-2-1-3-8-16/h4-6,9,13,17H,1-3,7-8,10H2
InChIKeyGJIOAJWPIUZXTA-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 166826069
3-[2-(1-aminocyclopentyl)ethyl]phenol
CID 115074221
cis-(2R,3S)-2-[(3-hydroxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 163487392
N-[(3-hydroxyphenyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 78962026
4-[(3-chlorophenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 163684828
N-(1,1-dioxothian-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 63921976
formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
CID 171710353
3-(piperidin-3-ylmethyl)phenol
CID 57155980
3-(thian-3-ylmethyl)phenol
CID 105462417
3-(azepan-4-ylmethyl)phenol
CID 83261812
3-(piperidin-1-ium-4-ylmethyl)phenol chloride
CID 11470198
(3R,4R)-4-[(2,3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 131753174

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 17129620) is 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione is O=C1OC2(CCCCC2)OC(=O)C1Cc1cccc(O)c1.
What is the InChIKey of 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is GJIOAJWPIUZXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c17-12-6-4-5-11(9-12)10-13-14(18)20-16(21-15(13)19)7-2-1-3-8-16/h4-6,9,13,17H,1-3,7-8,10H2.
What are the key properties of 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 290.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyphenyl)methyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 17129620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).