(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

C16H24O2 — CID 127041223

IUPAC(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCCOC[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2
InChIInChI=1S/C16H24O2/c1-4-18-11-13-5-6-15(12(2)3)16(13)9-7-14(17)8-10-16/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyJAQAWIISOCJQFT-CJNGLKHVSA-N
MW248.37 g/mol
LogP3.53
Rot. Bonds4

About (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 127041223) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
PubChem CID127041223
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCCOC[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2
InChIInChI=1S/C16H24O2/c1-4-18-11-13-5-6-15(12(2)3)16(13)9-7-14(17)8-10-16/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyJAQAWIISOCJQFT-CJNGLKHVSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (CID 127041223) is (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is CCOC[C@H]1CC=C(C(C)C)[C@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is JAQAWIISOCJQFT-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-18-11-13-5-6-15(12(2)3)16(13)9-7-14(17)8-10-16/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 248.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127041223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).