(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol

C16H21ClO3 — CID 106859418

IUPAC(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCOC3)C2)c(Cl)c1
InChIInChI=1S/C16H21ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12,15,18H,4-7,9-10H2,1H3
InChIKeyXIPBQIVEQAFHJV-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.27
Rot. Bonds2

About (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol

(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol (PubChem CID 106859418) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
PubChem CID106859418
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
SMILESCc1ccc(C(O)C2CCOC3(CCOC3)C2)c(Cl)c1
InChIInChI=1S/C16H21ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12,15,18H,4-7,9-10H2,1H3
InChIKeyXIPBQIVEQAFHJV-UHFFFAOYSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dichlorophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79901535
[(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 106860109
(4-chloro-3-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823322
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-2-methylphenyl)methanol
CID 79912707
(3-chloro-5-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823308
(2,5-dibromophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823298
(2,5-dimethylthiophen-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913948
(2,4-dichlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79901810
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79902054
[(2,4-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325558
(2-chloro-4-methylphenyl)-cyclopropylmethanol
CID 58392529
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The IUPAC name of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol (CID 106859418) is (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol.
What is the SMILES notation for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The canonical SMILES for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol is Cc1ccc(C(O)C2CCOC3(CCOC3)C2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
The InChIKey is XIPBQIVEQAFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-11-2-3-13(14(17)8-11)15(18)12-4-6-20-16(9-12)5-7-19-10-16/h2-3,8,12,15,18H,4-7,9-10H2,1H3.
What are the key properties of (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol?
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol has a molecular weight of 296.79 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol is sourced from PubChem (CID 106859418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).