3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C20H30O3 — CID 44572049

IUPAC3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H30O3/c1-13-6-5-7-17-19(3,9-8-15-10-18(22)23-12-15)14(2)16(21)11-20(13,17)4/h6,10,14,16-17,21H,5,7-9,11-12H2,1-4H3/t14-,16-,17-,19+,20+/m1/s1
InChIKeyZDVLGKCINKLWMH-NQAGYIRISA-N
MW318.46 g/mol
LogP4.02
Rot. Bonds3

About 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 44572049) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID44572049
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H30O3/c1-13-6-5-7-17-19(3,9-8-15-10-18(22)23-12-15)14(2)16(21)11-20(13,17)4/h6,10,14,16-17,21H,5,7-9,11-12H2,1-4H3/t14-,16-,17-,19+,20+/m1/s1
InChIKeyZDVLGKCINKLWMH-NQAGYIRISA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 44572049) is 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)[C@H](O)C[C@@]12C.
What is the InChIKey of 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is ZDVLGKCINKLWMH-NQAGYIRISA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-5-7-17-19(3,9-8-15-10-18(22)23-12-15)14(2)16(21)11-20(13,17)4/h6,10,14,16-17,21H,5,7-9,11-12H2,1-4H3/t14-,16-,17-,19+,20+/m1/s1.
What are the key properties of 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 44572049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).