(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one

C15H24O3 — CID 102082076

IUPAC(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one
SMILESCOCOC1=CC[C@@H](CC(C)C)[C@@]12CCCC2=O
InChIInChI=1S/C15H24O3/c1-11(2)9-12-6-7-14(18-10-17-3)15(12)8-4-5-13(15)16/h7,11-12H,4-6,8-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyVQDKAISGAKRXFQ-SWLSCSKDSA-N
MW252.35 g/mol
LogP3.30
Rot. Bonds5

About (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one

(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one (PubChem CID 102082076) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one.

Molecular Properties

Compound Name(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one
PubChem CID102082076
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one
SMILESCOCOC1=CC[C@@H](CC(C)C)[C@@]12CCCC2=O
InChIInChI=1S/C15H24O3/c1-11(2)9-12-6-7-14(18-10-17-3)15(12)8-4-5-13(15)16/h7,11-12H,4-6,8-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyVQDKAISGAKRXFQ-SWLSCSKDSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde
CID 102082067
1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone
CID 16680551
(3S,3aR,6aR)-3-(methoxymethoxymethyl)-5,6,6-trimethyl-3-prop-2-enyl-3a,6a-dihydro-1H-pentalen-2-one
CID 101851263
1-[(3aR,7aS)-3-(methoxymethoxy)-1,4,5,6,7,7a-hexahydroinden-3a-yl]ethanone
CID 102082072
1-[(3aR,8aS)-3-(methoxymethoxy)-4,5,6,7,8,8a-hexahydro-1H-azulen-3a-yl]ethanone
CID 102082073

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one?
The IUPAC name of (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one (CID 102082076) is (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one.
What is the SMILES notation for (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one?
The canonical SMILES for (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one is COCOC1=CC[C@@H](CC(C)C)[C@@]12CCCC2=O.
What is the InChIKey of (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one?
The InChIKey is VQDKAISGAKRXFQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)9-12-6-7-14(18-10-17-3)15(12)8-4-5-13(15)16/h7,11-12H,4-6,8-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one?
(1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one has a molecular weight of 252.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(methoxymethoxy)-1-(2-methylpropyl)spiro[4.4]non-3-en-9-one is sourced from PubChem (CID 102082076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).