(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate

C17H21ClO5 — CID 100957858

IUPAC(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate
SMILESCC1(O)COC2(CCCCC2)OC1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H21ClO5/c1-16(20)11-21-17(8-3-2-4-9-17)23-15(16)22-14(19)12-6-5-7-13(18)10-12/h5-7,10,15,20H,2-4,8-9,11H2,1H3
InChIKeyJFJFZKFOZPKPCA-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.28
Rot. Bonds2

About (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate

(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate (PubChem CID 100957858) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate
PubChem CID100957858
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Name(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate
SMILESCC1(O)COC2(CCCCC2)OC1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H21ClO5/c1-16(20)11-21-17(8-3-2-4-9-17)23-15(16)22-14(19)12-6-5-7-13(18)10-12/h5-7,10,15,20H,2-4,8-9,11H2,1H3
InChIKeyJFJFZKFOZPKPCA-UHFFFAOYSA-N
XLogP3.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate?
The IUPAC name of (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate (CID 100957858) is (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate.
What is the SMILES notation for (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate?
The canonical SMILES for (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate is CC1(O)COC2(CCCCC2)OC1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate?
The InChIKey is JFJFZKFOZPKPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-16(20)11-21-17(8-3-2-4-9-17)23-15(16)22-14(19)12-6-5-7-13(18)10-12/h5-7,10,15,20H,2-4,8-9,11H2,1H3.
What are the key properties of (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate?
(3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate has a molecular weight of 340.80 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methyl-1,5-dioxaspiro[5.5]undecan-4-yl) 3-chlorobenzoate is sourced from PubChem (CID 100957858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).