(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid

C15H20O5 — CID 100918150

IUPAC(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C(=O)O)[C@]34O[C@H]3C(=O)O[C@H]4C[C@@]12C
InChIInChI=1S/C15H20O5/c1-7-4-5-13(2)9(11(16)17)15-8(6-14(7,13)3)19-12(18)10(15)20-15/h7-10H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+,13+,14+,15+/m1/s1
InChIKeyDESLQMNLYDSEHD-BIHVFYQESA-N
MW280.32 g/mol
LogP1.60
Rot. Bonds1

About (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid

(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid (PubChem CID 100918150) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid
PubChem CID100918150
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C(=O)O)[C@]34O[C@H]3C(=O)O[C@H]4C[C@@]12C
InChIInChI=1S/C15H20O5/c1-7-4-5-13(2)9(11(16)17)15-8(6-14(7,13)3)19-12(18)10(15)20-15/h7-10H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+,13+,14+,15+/m1/s1
InChIKeyDESLQMNLYDSEHD-BIHVFYQESA-N
XLogP1.60
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid (CID 100918150) is (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid is C[C@@H]1CC[C@@]2(C)[C@H](C(=O)O)[C@]34O[C@H]3C(=O)O[C@H]4C[C@@]12C.
What is the InChIKey of (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid?
The InChIKey is DESLQMNLYDSEHD-BIHVFYQESA-N. The full InChI is InChI=1S/C15H20O5/c1-7-4-5-13(2)9(11(16)17)15-8(6-14(7,13)3)19-12(18)10(15)20-15/h7-10H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,10+,13+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid?
(1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S,9S,12R)-3,6,7-trimethyl-11-oxo-10,13-dioxatetracyclo[7.4.0.01,12.03,7]tridecane-2-carboxylic acid is sourced from PubChem (CID 100918150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).