[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate

C24H36O6 — CID 163029060

IUPAC[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@H](OC(C)=O)O1
InChIInChI=1S/C24H36O6/c1-14-8-7-9-18-22(14,5)11-10-15(2)23(18,6)12-19-24(30-19)13-20(27-16(3)25)29-21(24)28-17(4)26/h8,15,18-21H,7,9-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-/m1/s1
InChIKeyVSKPHEXLWDZWKU-OHQZXOPLSA-N
MW420.55 g/mol
LogP4.51
Rot. Bonds4

About [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate

[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate (PubChem CID 163029060) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
PubChem CID163029060
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@H](OC(C)=O)O1
InChIInChI=1S/C24H36O6/c1-14-8-7-9-18-22(14,5)11-10-15(2)23(18,6)12-19-24(30-19)13-20(27-16(3)25)29-21(24)28-17(4)26/h8,15,18-21H,7,9-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-/m1/s1
InChIKeyVSKPHEXLWDZWKU-OHQZXOPLSA-N
XLogP4.51
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The IUPAC name of [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate (CID 163029060) is [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate.
What is the SMILES notation for [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The canonical SMILES for [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O[C@@H]2C[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C)=CCC[C@H]23)[C@H](OC(C)=O)O1.
What is the InChIKey of [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
The InChIKey is VSKPHEXLWDZWKU-OHQZXOPLSA-N. The full InChI is InChI=1S/C24H36O6/c1-14-8-7-9-18-22(14,5)11-10-15(2)23(18,6)12-19-24(30-19)13-20(27-16(3)25)29-21(24)28-17(4)26/h8,15,18-21H,7,9-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-/m1/s1.
What are the key properties of [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate?
[(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,7S)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate is sourced from PubChem (CID 163029060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).