(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione

C15H20O7 — CID 46919545

IUPAC(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione
SMILESC[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)CC[C@@H]3OC(=O)[C@H](C(=O)O1)[C@@H]32
InChIInChI=1S/C15H20O7/c1-7-3-2-4-9(16)15(20)10(17)6-5-8-12(15)11(13(18)21-7)14(19)22-8/h7-9,11-12,16,20H,2-6H2,1H3/t7-,8-,9+,11-,12+,15-/m0/s1
InChIKeyVHMHRSWUXHGGCK-WXMLGECQSA-N
MW312.32 g/mol
LogP-0.29
Rot. Bonds

About (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione

(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione (PubChem CID 46919545) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione.

Molecular Properties

Compound Name(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione
PubChem CID46919545
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione
SMILESC[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)CC[C@@H]3OC(=O)[C@H](C(=O)O1)[C@@H]32
InChIInChI=1S/C15H20O7/c1-7-3-2-4-9(16)15(20)10(17)6-5-8-12(15)11(13(18)21-7)14(19)22-8/h7-9,11-12,16,20H,2-6H2,1H3/t7-,8-,9+,11-,12+,15-/m0/s1
InChIKeyVHMHRSWUXHGGCK-WXMLGECQSA-N
XLogP-0.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione?
The IUPAC name of (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione (CID 46919545) is (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione.
What is the SMILES notation for (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione?
The canonical SMILES for (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione is C[C@H]1CCC[C@@H](O)[C@]2(O)C(=O)CC[C@@H]3OC(=O)[C@H](C(=O)O1)[C@@H]32.
What is the InChIKey of (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione?
The InChIKey is VHMHRSWUXHGGCK-WXMLGECQSA-N. The full InChI is InChI=1S/C15H20O7/c1-7-3-2-4-9(16)15(20)10(17)6-5-8-12(15)11(13(18)21-7)14(19)22-8/h7-9,11-12,16,20H,2-6H2,1H3/t7-,8-,9+,11-,12+,15-/m0/s1.
What are the key properties of (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione?
(1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione has a molecular weight of 312.32 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,12S,16S)-1,2-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadecane-8,10,15-trione is sourced from PubChem (CID 46919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).