[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate

C18H26O6 — CID 135010833

IUPAC[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@H](C)[C@@]3(C[C@@]2(C)[C@@H]1C)C(=O)O[C@H]1O[C@H]13
InChIInChI=1S/C18H26O6/c1-8-11(21-6)12(22-10(3)19)17(5)9(2)18(7-16(8,17)4)13-14(23-13)24-15(18)20/h8-9,11-14H,7H2,1-6H3/t8-,9+,11-,12-,13-,14-,16+,17-,18-/m1/s1
InChIKeyFNSFKPVTZHOGMQ-WVMDUCAPSA-N
MW338.40 g/mol
LogP1.90
Rot. Bonds2

About [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate

[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate (PubChem CID 135010833) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate.

Molecular Properties

Compound Name[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
PubChem CID135010833
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
SMILESCO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@H](C)[C@@]3(C[C@@]2(C)[C@@H]1C)C(=O)O[C@H]1O[C@H]13
InChIInChI=1S/C18H26O6/c1-8-11(21-6)12(22-10(3)19)17(5)9(2)18(7-16(8,17)4)13-14(23-13)24-15(18)20/h8-9,11-14H,7H2,1-6H3/t8-,9+,11-,12-,13-,14-,16+,17-,18-/m1/s1
InChIKeyFNSFKPVTZHOGMQ-WVMDUCAPSA-N
XLogP1.90
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate with MolForge

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Related Compounds

(1R,1'R,3aS,4S,5S,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 21725595
(1R,1'R,2'R,4R,5S,5'S,6'S)-2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 15381655
(1R,1'S,3aS,4S,5S,5'R,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 15767948
(1R,1'R,3aS,4S,5R,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 162977517
[(1R,1'R,3'S,4S,5S,5'S,6'S,7'S,8'S,9'S)-5',6',7',8'-tetramethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,4'-2-oxatricyclo[4.2.1.03,7]nonane]-9'-yl] acetate
CID 162991449
(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 13304985
(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 135038637
1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 73824970
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
(1'R,2'R,3'aS,6'aR)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 22838870
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 54200757
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 57098751

Frequently Asked Questions

What is the IUPAC name of [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate?
The IUPAC name of [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate (CID 135010833) is [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate.
What is the SMILES notation for [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate?
The canonical SMILES for [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate is CO[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@H](C)[C@@]3(C[C@@]2(C)[C@@H]1C)C(=O)O[C@H]1O[C@H]13.
What is the InChIKey of [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate?
The InChIKey is FNSFKPVTZHOGMQ-WVMDUCAPSA-N. The full InChI is InChI=1S/C18H26O6/c1-8-11(21-6)12(22-10(3)19)17(5)9(2)18(7-16(8,17)4)13-14(23-13)24-15(18)20/h8-9,11-14H,7H2,1-6H3/t8-,9+,11-,12-,13-,14-,16+,17-,18-/m1/s1.
What are the key properties of [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate?
[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate has a molecular weight of 338.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate is sourced from PubChem (CID 135010833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).