3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C25H38O2 — CID 171345077

IUPAC3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC(C)=CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C25H38O2/c1-18(2)8-6-13-24(4)14-7-9-22-21(24)11-10-19(3)25(22,5)15-12-20-16-23(26)27-17-20/h8-9,16,19,21H,6-7,10-15,17H2,1-5H3/t19-,21-,24-,25-/m0/s1
InChIKeyWQKIRAJIGLAPJT-VBCPDFOISA-N
MW370.58 g/mol
LogP6.78
Rot. Bonds6

About 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 171345077) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID171345077
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC(C)=CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C25H38O2/c1-18(2)8-6-13-24(4)14-7-9-22-21(24)11-10-19(3)25(22,5)15-12-20-16-23(26)27-17-20/h8-9,16,19,21H,6-7,10-15,17H2,1-5H3/t19-,21-,24-,25-/m0/s1
InChIKeyWQKIRAJIGLAPJT-VBCPDFOISA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 171345077) is 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is CC(C)=CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1.
What is the InChIKey of 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is WQKIRAJIGLAPJT-VBCPDFOISA-N. The full InChI is InChI=1S/C25H38O2/c1-18(2)8-6-13-24(4)14-7-9-22-21(24)11-10-19(3)25(22,5)15-12-20-16-23(26)27-17-20/h8-9,16,19,21H,6-7,10-15,17H2,1-5H3/t19-,21-,24-,25-/m0/s1.
What are the key properties of 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 370.58 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 171345077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).