(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C20H28O2 — CID 158597614

IUPAC(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)C[C@H](C)C(=O)[C@@H]2[C@H]1/C=C/c1ccoc1
InChIInChI=1S/C20H28O2/c1-13-7-9-20(4)15(3)11-14(2)19(21)18(20)17(13)6-5-16-8-10-22-12-16/h5-6,8,10,12-15,17-18H,7,9,11H2,1-4H3/b6-5+/t13-,14+,15-,17+,18+,20+/m1/s1
InChIKeyXRCCGNXEACAMNH-AVCSMEEYSA-N
MW300.44 g/mol
LogP5.21
Rot. Bonds2

About (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 158597614) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID158597614
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)C[C@H](C)C(=O)[C@@H]2[C@H]1/C=C/c1ccoc1
InChIInChI=1S/C20H28O2/c1-13-7-9-20(4)15(3)11-14(2)19(21)18(20)17(13)6-5-16-8-10-22-12-16/h5-6,8,10,12-15,17-18H,7,9,11H2,1-4H3/b6-5+/t13-,14+,15-,17+,18+,20+/m1/s1
InChIKeyXRCCGNXEACAMNH-AVCSMEEYSA-N
XLogP5.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Related Compounds

(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
5-[2-(furan-3-yl)ethenyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162915574
3-[(E)-2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethenyl]furan
CID 14138226
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
CID 54252654
3-[(Z)-prop-1-enyl]furan
CID 20605259
16-(furan-3-ylmethylidene)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 3381031
[4-[2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate
CID 75075085
5-[(E)-2-(furan-3-yl)ethenyl]-2,2-dimethylfuran-3-one
CID 15086698
(1R,2R,4aS,5R,7R,8aR)-1-ethenyl-7-hydroxy-4a,5-dimethyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-2-carboxylic acid
CID 153487304
(2S,4R,4aS,8S)-7-acetyl-2,4,4a,8-tetramethyl-8-propyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 143111685
N-[3-(furan-3-yl)prop-2-enyl]cyclopropanamine
CID 79347716

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 158597614) is (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C[C@@H]1CC[C@@]2(C)[C@H](C)C[C@H](C)C(=O)[C@@H]2[C@H]1/C=C/c1ccoc1.
What is the InChIKey of (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is XRCCGNXEACAMNH-AVCSMEEYSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-7-9-20(4)15(3)11-14(2)19(21)18(20)17(13)6-5-16-8-10-22-12-16/h5-6,8,10,12-15,17-18H,7,9,11H2,1-4H3/b6-5+/t13-,14+,15-,17+,18+,20+/m1/s1.
What are the key properties of (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 300.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,7R,8R,8aR)-8-[(E)-2-(furan-3-yl)ethenyl]-2,4,4a,7-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 158597614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).