methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate

C22H32O5 — CID 163024286

IUPACmethyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2OC(=O)C[C@@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(=CCCC2(C)C)[C@H]1C
InChIInChI=1S/C22H32O5/c1-12-13-7-6-9-21(2,3)15(13)8-10-22(12,4)17-14-11-16(23)26-20(17)27-18(14)19(24)25-5/h7,12,14-15,17-18,20H,6,8-11H2,1-5H3/t12-,14-,15-,17+,18-,20-,22-/m1/s1
InChIKeyOXVHAVVVKDNRAO-RCYOPMTISA-N
MW376.49 g/mol
LogP3.86
Rot. Bonds2

About methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate

methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 163024286) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID163024286
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]2OC(=O)C[C@@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(=CCCC2(C)C)[C@H]1C
InChIInChI=1S/C22H32O5/c1-12-13-7-6-9-21(2,3)15(13)8-10-22(12,4)17-14-11-16(23)26-20(17)27-18(14)19(24)25-5/h7,12,14-15,17-18,20H,6,8-11H2,1-5H3/t12-,14-,15-,17+,18-,20-,22-/m1/s1
InChIKeyOXVHAVVVKDNRAO-RCYOPMTISA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate (CID 163024286) is methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate is COC(=O)[C@@H]1O[C@H]2OC(=O)C[C@@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(=CCCC2(C)C)[C@H]1C.
What is the InChIKey of methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is OXVHAVVVKDNRAO-RCYOPMTISA-N. The full InChI is InChI=1S/C22H32O5/c1-12-13-7-6-9-21(2,3)15(13)8-10-22(12,4)17-14-11-16(23)26-20(17)27-18(14)19(24)25-5/h7,12,14-15,17-18,20H,6,8-11H2,1-5H3/t12-,14-,15-,17+,18-,20-,22-/m1/s1.
What are the key properties of methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate?
methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6R,8R)-8-[(1S,2R,4aS)-1,2,5,5-tetramethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 163024286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).