(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C17H26O6 — CID 10568136

IUPAC(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCOCCOCOC[C@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C17H26O6/c1-19-7-8-20-13-21-12-16-6-4-15(18)11-14(16)3-2-5-17(16)22-9-10-23-17/h11H,2-10,12-13H2,1H3/t16-/m1/s1
InChIKeyAXFVQIHSBYABIA-MRXNPFEDSA-N
MW326.39 g/mol
LogP1.83
Rot. Bonds7

About (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 10568136) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID10568136
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCOCCOCOC[C@]12CCC(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C17H26O6/c1-19-7-8-20-13-21-12-16-6-4-15(18)11-14(16)3-2-5-17(16)22-9-10-23-17/h11H,2-10,12-13H2,1H3/t16-/m1/s1
InChIKeyAXFVQIHSBYABIA-MRXNPFEDSA-N
XLogP1.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 10568136) is (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is COCCOCOC[C@]12CCC(=O)C=C1CCCC21OCCO1.
What is the InChIKey of (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is AXFVQIHSBYABIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26O6/c1-19-7-8-20-13-21-12-16-6-4-15(18)11-14(16)3-2-5-17(16)22-9-10-23-17/h11H,2-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 326.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-4'a-(2-methoxyethoxymethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 10568136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).