methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate

C17H22O4 — CID 67511979

IUPACmethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[C@@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C17H22O4/c1-19-16(18)15(13-6-3-2-4-7-13)14-8-5-9-17(12-14)20-10-11-21-17/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15?/m1/s1
InChIKeyHAQRDXCLYFVXIA-GICMACPYSA-N
MW290.36 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate (PubChem CID 67511979) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
PubChem CID67511979
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)[C@@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C17H22O4/c1-19-16(18)15(13-6-3-2-4-7-13)14-8-5-9-17(12-14)20-10-11-21-17/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15?/m1/s1
InChIKeyHAQRDXCLYFVXIA-GICMACPYSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate (CID 67511979) is methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)[C@@H]1CCCC2(C1)OCCO2.
What is the InChIKey of methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate?
The InChIKey is HAQRDXCLYFVXIA-GICMACPYSA-N. The full InChI is InChI=1S/C17H22O4/c1-19-16(18)15(13-6-3-2-4-7-13)14-8-5-9-17(12-14)20-10-11-21-17/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15?/m1/s1.
What are the key properties of methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate?
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate has a molecular weight of 290.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetate is sourced from PubChem (CID 67511979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).