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

C20H32O — CID 90676770

IUPAC3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17-10-13-21-14-17/h6,10,16,18H,5,7-9,11-14H2,1-4H3/t16-,18+,19+,20+/m1/s1
InChIKeyJJMJYXWBOKUIKH-GTAWCEEGSA-N
MW288.48 g/mol
LogP5.52
Rot. Bonds3

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

3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran (PubChem CID 90676770) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran.

Molecular Properties

Compound Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran
PubChem CID90676770
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran
SMILESCC1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17-10-13-21-14-17/h6,10,16,18H,5,7-9,11-14H2,1-4H3/t16-,18+,19+,20+/m1/s1
InChIKeyJJMJYXWBOKUIKH-GTAWCEEGSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran?
The IUPAC name of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran (CID 90676770) is 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran.
What is the SMILES notation for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran?
The canonical SMILES for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran is CC1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3)[C@H](C)CC[C@@]12C.
What is the InChIKey of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran?
The InChIKey is JJMJYXWBOKUIKH-GTAWCEEGSA-N. The full InChI is InChI=1S/C20H32O/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17-10-13-21-14-17/h6,10,16,18H,5,7-9,11-14H2,1-4H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran?
3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran has a molecular weight of 288.48 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran is sourced from PubChem (CID 90676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).