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

C22H32O4 — CID 118733407

IUPAC[3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H32O4/c1-14-7-6-8-18-21(14,4)11-9-15(2)22(18,5)12-10-17-13-19(24)26-20(17)25-16(3)23/h7,13,15,18,20H,6,8-12H2,1-5H3/t15-,18+,20?,21+,22+/m1/s1
InChIKeyRUWAXMSQGBJERD-DNDIUFHKSA-N
MW360.49 g/mol
LogP4.94
Rot. Bonds4

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

[3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 118733407) has the molecular formula C22H32O4 and a molecular weight of 360.49 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]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate
PubChem CID118733407
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H32O4/c1-14-7-6-8-18-21(14,4)11-9-15(2)22(18,5)12-10-17-13-19(24)26-20(17)25-16(3)23/h7,13,15,18,20H,6,8-12H2,1-5H3/t15-,18+,20?,21+,22+/m1/s1
InChIKeyRUWAXMSQGBJERD-DNDIUFHKSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-5-oxo-2H-furan-2-yl] acetate 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]-5-oxo-2H-furan-2-yl] acetate?
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]-5-oxo-2H-furan-2-yl] acetate (CID 118733407) is [3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate.
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]-5-oxo-2H-furan-2-yl] acetate?
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]-5-oxo-2H-furan-2-yl] acetate is CC(=O)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.
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]-5-oxo-2H-furan-2-yl] acetate?
The InChIKey is RUWAXMSQGBJERD-DNDIUFHKSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-7-6-8-18-21(14,4)11-9-15(2)22(18,5)12-10-17-13-19(24)26-20(17)25-16(3)23/h7,13,15,18,20H,6,8-12H2,1-5H3/t15-,18+,20?,21+,22+/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]-5-oxo-2H-furan-2-yl] acetate?
[3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 118733407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).