(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid

C24H32O6 — CID 122177325

IUPAC(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
SMILESC=C1C(=O)[C@]2(C)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1OC24
InChIInChI=1S/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/t12-,13-,14+,16+,18-,21?,23+,24+/m1/s1
InChIKeyKQZIMLFKBWIOJJ-VCEZGQISSA-N
MW416.51 g/mol
LogP3.69
Rot. Bonds1

About (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid

(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid (PubChem CID 122177325) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
PubChem CID122177325
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
SMILESC=C1C(=O)[C@]2(C)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1OC24
InChIInChI=1S/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/t12-,13-,14+,16+,18-,21?,23+,24+/m1/s1
InChIKeyKQZIMLFKBWIOJJ-VCEZGQISSA-N
XLogP3.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid?
The IUPAC name of (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid (CID 122177325) is (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid.
What is the SMILES notation for (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid?
The canonical SMILES for (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid is C=C1C(=O)[C@]2(C)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1OC24.
What is the InChIKey of (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid?
The InChIKey is KQZIMLFKBWIOJJ-VCEZGQISSA-N. The full InChI is InChI=1S/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/t12-,13-,14+,16+,18-,21?,23+,24+/m1/s1.
What are the key properties of (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid?
(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid has a molecular weight of 416.51 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid is sourced from PubChem (CID 122177325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).