(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

C23H29O6- — CID 11873242

IUPAC(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
SMILESCC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1
InChIInChI=1S/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/p-1/t14-,15-,16-,17-,18+,21+,22+,23+/m1/s1
InChIKeyFRRZIPPXTFWZML-PPBYXGBLSA-M
MW401.48 g/mol
LogP1.52
Rot. Bonds1

About (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (PubChem CID 11873242) has the molecular formula C23H29O6- and a molecular weight of 401.48 g/mol. Its IUPAC name is (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.

Molecular Properties

Compound Name(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
PubChem CID11873242
Molecular FormulaC23H29O6-
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
SMILESCC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1
InChIInChI=1S/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/p-1/t14-,15-,16-,17-,18+,21+,22+,23+/m1/s1
InChIKeyFRRZIPPXTFWZML-PPBYXGBLSA-M
XLogP1.52
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate with MolForge

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Related Compounds

(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde
CID 154572820
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258
disodium;[2-[(4S,8S,9S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] phosphate
CID 122361572
(1S,2R,4R,6R,8S,9S,11R,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 11872436
butanal;(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88830845
N-[2-[(4S,8S,11S)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]morpholine-4-sulfonamide
CID 58362796
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The IUPAC name of (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (CID 11873242) is (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.
What is the SMILES notation for (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The canonical SMILES for (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1.
What is the InChIKey of (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
The InChIKey is FRRZIPPXTFWZML-PPBYXGBLSA-M. The full InChI is InChI=1S/C23H30O6/c1-20(2)28-17-10-15-14-6-5-12-9-13(24)7-8-21(12,3)18(14)16(25)11-22(15,4)23(17,29-20)19(26)27/h7-9,14-18,25H,5-6,10-11H2,1-4H3,(H,26,27)/p-1/t14-,15-,16-,17-,18+,21+,22+,23+/m1/s1.
What are the key properties of (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?
(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is sourced from PubChem (CID 11873242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).