(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione

C15H20O5 — CID 101155566

IUPAC(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
SMILESC[C@@H]1[C@H]2C[C@]3([C@H](C)CC[C@@H]3[C@]13COC3=O)[C@@H](O)C(=O)O2
InChIInChI=1S/C15H20O5/c1-7-3-4-10-14(7)5-9(20-12(17)11(14)16)8(2)15(10)6-19-13(15)18/h7-11,16H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,14-,15+/m1/s1
InChIKeyLGACPORQYBHNCY-SIOQAHKGSA-N
MW280.32 g/mol
LogP0.89
Rot. Bonds

About (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione

(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione (PubChem CID 101155566) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione.

Molecular Properties

Compound Name(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
PubChem CID101155566
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
SMILESC[C@@H]1[C@H]2C[C@]3([C@H](C)CC[C@@H]3[C@]13COC3=O)[C@@H](O)C(=O)O2
InChIInChI=1S/C15H20O5/c1-7-3-4-10-14(7)5-9(20-12(17)11(14)16)8(2)15(10)6-19-13(15)18/h7-11,16H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,14-,15+/m1/s1
InChIKeyLGACPORQYBHNCY-SIOQAHKGSA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione with MolForge

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Related Compounds

11-hydroxy-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2-one
CID 74022311
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
methyl (1S,2S,3S,5R,6R,7R,8R,11R)-3,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
CID 25243169
(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
CID 162998638
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 162850580
(1R,2S,11R,14R)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 163186509
(1R,2R,5R,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one
CID 10358524
(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2-dione
CID 12067312
(3R)-3-hydroxy-4,4-bis(trideuteriomethyl)oxolan-2-one
CID 71751460
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The IUPAC name of (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione (CID 101155566) is (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione.
What is the SMILES notation for (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The canonical SMILES for (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione is C[C@@H]1[C@H]2C[C@]3([C@H](C)CC[C@@H]3[C@]13COC3=O)[C@@H](O)C(=O)O2.
What is the InChIKey of (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
The InChIKey is LGACPORQYBHNCY-SIOQAHKGSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-3-4-10-14(7)5-9(20-12(17)11(14)16)8(2)15(10)6-19-13(15)18/h7-11,16H,3-6H2,1-2H3/t7-,8-,9-,10+,11+,14-,15+/m1/s1.
What are the key properties of (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione?
(1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione has a molecular weight of 280.32 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7S,8R,11R)-11-hydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione is sourced from PubChem (CID 101155566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).