O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate

C29H31ClF2O5S — CID 88803900

IUPACO-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=C(Cl)C(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=S)Oc2ccccc2)O1
InChIInChI=1S/C29H31ClF2O5S/c1-25(2)36-21-13-16-17-12-18(31)22-23(30)19(33)10-11-26(22,3)28(17,32)20(34)14-27(16,4)29(21,37-25)24(38)35-15-8-6-5-7-9-15/h5-11,16-18,20-21,34H,12-14H2,1-4H3/t16-,17-,18-,20-,21+,26-,27-,28-,29-/m0/s1
InChIKeyQXLKINBRDKZCCQ-SLIARIMDSA-N
MW565.08 g/mol
LogP5.78
Rot. Bonds2

About O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate

O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate (PubChem CID 88803900) has the molecular formula C29H31ClF2O5S and a molecular weight of 565.08 g/mol. Its IUPAC name is O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate.

Molecular Properties

Compound NameO-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate
PubChem CID88803900
Molecular FormulaC29H31ClF2O5S
Molecular Weight565.08 g/mol
Exact Mass564.15
IUPAC NameO-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=C(Cl)C(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=S)Oc2ccccc2)O1
InChIInChI=1S/C29H31ClF2O5S/c1-25(2)36-21-13-16-17-12-18(31)22-23(30)19(33)10-11-26(22,3)28(17,32)20(34)14-27(16,4)29(21,37-25)24(38)35-15-8-6-5-7-9-15/h5-11,16-18,20-21,34H,12-14H2,1-4H3/t16-,17-,18-,20-,21+,26-,27-,28-,29-/m0/s1
InChIKeyQXLKINBRDKZCCQ-SLIARIMDSA-N
XLogP5.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.08
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816426
O-ethyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,17,19-trifluoro-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-carbothioate
CID 88764706
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 23235842
(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
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816419
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816452
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-N,N,6,6,9,13-hexamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
CID 171092331
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-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 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-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 6602170
(4R,8R,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-6,6,9,13,15-pentamethyl-8-sulfanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 173452765
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde
CID 87765351

Frequently Asked Questions

What is the IUPAC name of O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate?
The IUPAC name of O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate (CID 88803900) is O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate.
What is the SMILES notation for O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate?
The canonical SMILES for O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=C(Cl)C(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=S)Oc2ccccc2)O1.
What is the InChIKey of O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate?
The InChIKey is QXLKINBRDKZCCQ-SLIARIMDSA-N. The full InChI is InChI=1S/C29H31ClF2O5S/c1-25(2)36-21-13-16-17-12-18(31)22-23(30)19(33)10-11-26(22,3)28(17,32)20(34)14-27(16,4)29(21,37-25)24(38)35-15-8-6-5-7-9-15/h5-11,16-18,20-21,34H,12-14H2,1-4H3/t16-,17-,18-,20-,21+,26-,27-,28-,29-/m0/s1.
What are the key properties of O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate?
O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate has a molecular weight of 565.08 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate is sourced from PubChem (CID 88803900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).