(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid

C23H28O6 — CID 91163136

IUPAC(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid
SMILESCC1(C)O[C@@H]2CC3C4CC=C5CC(=O)C=CC5(C)[C@@]45O[C@H]5CC3(C)[C@]2(C(=O)O)O1
InChIInChI=1S/C23H28O6/c1-19(2)27-16-10-15-14-6-5-12-9-13(24)7-8-20(12,3)22(14)17(28-22)11-21(15,4)23(16,29-19)18(25)26/h5,7-8,14-17H,6,9-11H2,1-4H3,(H,25,26)/t14?,15?,16-,17+,20?,21?,22-,23+/m1/s1
InChIKeyNWVOQBAVAFUVDC-LGXIYJOSSA-N
MW400.47 g/mol
LogP3.01
Rot. Bonds1

About (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid

(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid (PubChem CID 91163136) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid
PubChem CID91163136
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid
SMILESCC1(C)O[C@@H]2CC3C4CC=C5CC(=O)C=CC5(C)[C@@]45O[C@H]5CC3(C)[C@]2(C(=O)O)O1
InChIInChI=1S/C23H28O6/c1-19(2)27-16-10-15-14-6-5-12-9-13(24)7-8-20(12,3)22(14)17(28-22)11-21(15,4)23(16,29-19)18(25)26/h5,7-8,14-17H,6,9-11H2,1-4H3,(H,25,26)/t14?,15?,16-,17+,20?,21?,22-,23+/m1/s1
InChIKeyNWVOQBAVAFUVDC-LGXIYJOSSA-N
XLogP3.01
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid with MolForge

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Related Compounds

(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
CID 169440519
S-(hydroxymethyl) (1S,3R,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carbothioate
CID 58653063
[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate
CID 91470632
(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-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-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-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-carboxylic acid
CID 58653066
(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91604910
2-[(8S,9S,12R,13S)-12-fluoro-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-oxoacetic acid
CID 171036514
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
2-[(1S,2R,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-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-oxoacetic acid
CID 126968809
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 22810539
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid?
The IUPAC name of (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid (CID 91163136) is (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid.
What is the SMILES notation for (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid?
The canonical SMILES for (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid is CC1(C)O[C@@H]2CC3C4CC=C5CC(=O)C=CC5(C)[C@@]45O[C@H]5CC3(C)[C@]2(C(=O)O)O1.
What is the InChIKey of (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid?
The InChIKey is NWVOQBAVAFUVDC-LGXIYJOSSA-N. The full InChI is InChI=1S/C23H28O6/c1-19(2)27-16-10-15-14-6-5-12-9-13(24)7-8-20(12,3)22(14)17(28-22)11-21(15,4)23(16,29-19)18(25)26/h5,7-8,14-17H,6,9-11H2,1-4H3,(H,25,26)/t14?,15?,16-,17+,20?,21?,22-,23+/m1/s1.
What are the key properties of (1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid?
(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid has a molecular weight of 400.47 g/mol, XLogP of 3.01, 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)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid is sourced from PubChem (CID 91163136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).