(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione

C20H26O6 — CID 12067306

IUPAC(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)COC(=O)[C@H]21)COC3=O
InChIInChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1
InChIKeyUJOVIPONWVKELP-BHVIDLPJSA-N
MW362.42 g/mol
LogP1.49
Rot. Bonds

About (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione

(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione (PubChem CID 12067306) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione.

Molecular Properties

Compound Name(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
PubChem CID12067306
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)COC(=O)[C@H]21)COC3=O
InChIInChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1
InChIKeyUJOVIPONWVKELP-BHVIDLPJSA-N
XLogP1.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione?
The IUPAC name of (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione (CID 12067306) is (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione.
What is the SMILES notation for (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione?
The canonical SMILES for (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione is C[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)COC(=O)[C@H]21)COC3=O.
What is the InChIKey of (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione?
The InChIKey is UJOVIPONWVKELP-BHVIDLPJSA-N. The full InChI is InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h10-14,21H,3-9H2,1-2H3/t10-,11-,12-,13+,14-,18+,19-,20+/m1/s1.
What are the key properties of (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione?
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione has a molecular weight of 362.42 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione is sourced from PubChem (CID 12067306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).