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

C24H30O6S — CID 58653063

IUPACS-(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
SMILESCC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)[C@@]45O[C@@H]5CC3(C)[C@]2(C(=O)SCO)O1
InChIInChI=1S/C24H30O6S/c1-20(2)28-17-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15)18(29-23)11-22(16,4)24(17,30-20)19(27)31-12-25/h7-9,15-18,25H,5-6,10-12H2,1-4H3/t15?,16?,17-,18-,21?,22?,23-,24+/m1/s1
InChIKeyRSNPKOMYSISUNY-ISJXKSDYSA-N
MW446.57 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 58653063) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-(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
PubChem CID58653063
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC NameS-(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
SMILESCC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)[C@@]45O[C@@H]5CC3(C)[C@]2(C(=O)SCO)O1
InChIInChI=1S/C24H30O6S/c1-20(2)28-17-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15)18(29-23)11-22(16,4)24(17,30-20)19(27)31-12-25/h7-9,15-18,25H,5-6,10-12H2,1-4H3/t15?,16?,17-,18-,21?,22?,23-,24+/m1/s1
InChIKeyRSNPKOMYSISUNY-ISJXKSDYSA-N
XLogP3.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
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-[(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
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-sulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 91618056
(4R,8S,11S,12R)-8-(2-aminoacetyl)-12-fluoro-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 58363011
(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
(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
3-hydroxy-4-[(1S,2S,10S,11S,13S,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]-4-oxobutanoic acid
CID 87914470
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 121231051

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)[C@@]45O[C@@H]5CC3(C)[C@]2(C(=O)SCO)O1.
What is the InChIKey of 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?
The InChIKey is RSNPKOMYSISUNY-ISJXKSDYSA-N. The full InChI is InChI=1S/C24H30O6S/c1-20(2)28-17-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15)18(29-23)11-22(16,4)24(17,30-20)19(27)31-12-25/h7-9,15-18,25H,5-6,10-12H2,1-4H3/t15?,16?,17-,18-,21?,22?,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.57 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).