2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid

C20H26O6 — CID 101242802

IUPAC2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@@]21CO3
InChIInChI=1S/C20H26O6/c1-9(18(24)25)10-4-5-12-11(6-10)15(22)16(23)17-19(2,3)14-7-13(21)20(12,17)8-26-14/h10-12,14,16-17,23H,1,4-8H2,2-3H3,(H,24,25)/t10-,11-,12-,14-,16-,17-,20-/m1/s1
InChIKeyDCJJUTZMNJHUQM-KDTNXPNUSA-N
MW362.42 g/mol
LogP1.60
Rot. Bonds2

About 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid

2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid (PubChem CID 101242802) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid
PubChem CID101242802
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@@]21CO3
InChIInChI=1S/C20H26O6/c1-9(18(24)25)10-4-5-12-11(6-10)15(22)16(23)17-19(2,3)14-7-13(21)20(12,17)8-26-14/h10-12,14,16-17,23H,1,4-8H2,2-3H3,(H,24,25)/t10-,11-,12-,14-,16-,17-,20-/m1/s1
InChIKeyDCJJUTZMNJHUQM-KDTNXPNUSA-N
XLogP1.60
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid (CID 101242802) is 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]3CC(=O)[C@@]21CO3.
What is the InChIKey of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid?
The InChIKey is DCJJUTZMNJHUQM-KDTNXPNUSA-N. The full InChI is InChI=1S/C20H26O6/c1-9(18(24)25)10-4-5-12-11(6-10)15(22)16(23)17-19(2,3)14-7-13(21)20(12,17)8-26-14/h10-12,14,16-17,23H,1,4-8H2,2-3H3,(H,24,25)/t10-,11-,12-,14-,16-,17-,20-/m1/s1.
What are the key properties of 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid?
2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid has a molecular weight of 362.42 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enoic acid is sourced from PubChem (CID 101242802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).