[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate

C19H26O6 — CID 10641594

IUPAC[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(C)=O)CC[C@@H]1C)[C@H]2OC(C)=O
InChIInChI=1S/C19H26O6/c1-10-6-7-14(24-12(3)20)15-16(25-13(4)21)19(9-18(10,15)5)11(2)8-23-17(19)22/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14-,15+,16+,18+,19+/m0/s1
InChIKeyRRKSLPVKBZBXNN-BXCSSKQESA-N
MW350.41 g/mol
LogP2.41
Rot. Bonds2

About [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate

[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate (PubChem CID 10641594) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
PubChem CID10641594
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(C)=O)CC[C@@H]1C)[C@H]2OC(C)=O
InChIInChI=1S/C19H26O6/c1-10-6-7-14(24-12(3)20)15-16(25-13(4)21)19(9-18(10,15)5)11(2)8-23-17(19)22/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14-,15+,16+,18+,19+/m0/s1
InChIKeyRRKSLPVKBZBXNN-BXCSSKQESA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The IUPAC name of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate (CID 10641594) is [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(C)=O)CC[C@@H]1C)[C@H]2OC(C)=O.
What is the InChIKey of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
The InChIKey is RRKSLPVKBZBXNN-BXCSSKQESA-N. The full InChI is InChI=1S/C19H26O6/c1-10-6-7-14(24-12(3)20)15-16(25-13(4)21)19(9-18(10,15)5)11(2)8-23-17(19)22/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14-,15+,16+,18+,19+/m0/s1.
What are the key properties of [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate?
[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate is sourced from PubChem (CID 10641594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).