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

C20H30O3 — CID 171117854

IUPAC4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CCC1=CCOC1=O
InChIInChI=1S/C20H30O3/c1-14-7-10-20(3)16(13-21)5-4-6-17(20)19(14,2)11-8-15-9-12-23-18(15)22/h5,9,14,17,21H,4,6-8,10-13H2,1-3H3/t14-,17-,19+,20+/m1/s1
InChIKeyWTKDUFVJTCCRNV-JBCDFXQESA-N
MW318.46 g/mol
LogP4.02
Rot. Bonds4

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

4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 171117854) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID171117854
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CCC1=CCOC1=O
InChIInChI=1S/C20H30O3/c1-14-7-10-20(3)16(13-21)5-4-6-17(20)19(14,2)11-8-15-9-12-23-18(15)22/h5,9,14,17,21H,4,6-8,10-13H2,1-3H3/t14-,17-,19+,20+/m1/s1
InChIKeyWTKDUFVJTCCRNV-JBCDFXQESA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 171117854) is 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is WTKDUFVJTCCRNV-JBCDFXQESA-N. The full InChI is InChI=1S/C20H30O3/c1-14-7-10-20(3)16(13-21)5-4-6-17(20)19(14,2)11-8-15-9-12-23-18(15)22/h5,9,14,17,21H,4,6-8,10-13H2,1-3H3/t14-,17-,19+,20+/m1/s1.
What are the key properties of 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-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, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 171117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).