(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one

C17H22O3 — CID 16104919

IUPAC[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] acetate
SMILESC[C@H]1[C@H](C=CC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C
InChIInChI=1S/C17H22O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h6-8,11,16H,9H2,1-5H3/t11-,16-,17+/m0/s1
InChIKeyFJZBAGIMAUDSAO-MZPVMMEZSA-N
MW274.35 g/mol
LogP3.30
Rot. Bonds2

About (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one

(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one (PubChem CID 16104919) has the molecular formula C17H22O3 and a molecular weight of 274.35 g/mol. Its IUPAC name is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
PubChem CID16104919
Molecular FormulaC17H22O3
Molecular Weight274.35 g/mol
Exact Mass274.16
IUPAC Name[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] acetate
SMILESC[C@H]1[C@H](C=CC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C
InChIInChI=1S/C17H22O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h6-8,11,16H,9H2,1-5H3/t11-,16-,17+/m0/s1
InChIKeyFJZBAGIMAUDSAO-MZPVMMEZSA-N
XLogP3.30
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity547

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Retinyl dodecanoate
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11-cis-Retinyl palmitate
CID 5459829
Retinyl oleate
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(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Helioscopinolide E
CID 11565893
Adaptinol
CID 6373854
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one?
The IUPAC name of (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one (CID 16104919) is [(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,8-dihydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one?
The canonical SMILES for (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one is C[C@H]1[C@H](C=CC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C.
What is the InChIKey of (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one?
The InChIKey is FJZBAGIMAUDSAO-MZPVMMEZSA-N. The full InChI is InChI=1S/C17H22O3/c1-10(2)14-9-17(5)11(3)16(20-12(4)18)7-6-13(17)8-15(14)19/h6-8,11,16H,9H2,1-5H3/t11-,16-,17+/m0/s1.
What are the key properties of (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one?
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one has a molecular weight of 274.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one is sourced from PubChem (CID 16104919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).