(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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Related Compounds

Cespihypotin R
CID 25178793
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
Phomophyllin A
CID 139589997
(1S,5R)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 72793118
(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
CID 102528497
ethyl (2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3-oxo-1,2,7,8-tetrahydronaphthalen-2-yl]propanoate
CID 127025136
ethyl (2R)-2-[(2S,8R,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoate
CID 127025138

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).