[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate

C30H34O8S2 — CID 53316995

IUPAC[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)C(=O)O[C@H](C)CCCCCCC3)cc1
InChIInChI=1S/C30H34O8S2/c1-21-11-15-26(16-12-21)39(32,33)37-25-19-24-10-8-6-4-5-7-9-23(3)36-30(31)29(24)28(20-25)38-40(34,35)27-17-13-22(2)14-18-27/h11-20,23H,4-10H2,1-3H3/t23-/m1/s1
InChIKeyXDNBSHDAIYZZKU-HSZRJFAPSA-N
MW586.73 g/mol
LogP6.28
Rot. Bonds6

About [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate

[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate (PubChem CID 53316995) has the molecular formula C30H34O8S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate
PubChem CID53316995
Molecular FormulaC30H34O8S2
Molecular Weight586.73 g/mol
Exact Mass586.17
IUPAC Name[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)C(=O)O[C@H](C)CCCCCCC3)cc1
InChIInChI=1S/C30H34O8S2/c1-21-11-15-26(16-12-21)39(32,33)37-25-19-24-10-8-6-4-5-7-9-23(3)36-30(31)29(24)28(20-25)38-40(34,35)27-17-13-22(2)14-18-27/h11-20,23H,4-10H2,1-3H3/t23-/m1/s1
InChIKeyXDNBSHDAIYZZKU-HSZRJFAPSA-N
XLogP6.28
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
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CID 88845956
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
CID 71496976
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
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CID 25023387
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CID 18421092
(4S)-7,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 177405395
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
[5-(benzenesulfonyloxy)-2,2-dimethyl-4-oxo-3H-chromen-7-yl] benzenesulfonate
CID 2728609
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
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CID 18424481

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate (CID 53316995) is [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc3c(c(OS(=O)(=O)c4ccc(C)cc4)c2)C(=O)O[C@H](C)CCCCCCC3)cc1.
What is the InChIKey of [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate?
The InChIKey is XDNBSHDAIYZZKU-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34O8S2/c1-21-11-15-26(16-12-21)39(32,33)37-25-19-24-10-8-6-4-5-7-9-23(3)36-30(31)29(24)28(20-25)38-40(34,35)27-17-13-22(2)14-18-27/h11-20,23H,4-10H2,1-3H3/t23-/m1/s1.
What are the key properties of [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate?
[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate has a molecular weight of 586.73 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 53316995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).