[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate

C29H32O6S — CID 86598550

IUPAC[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C29H32O6S/c1-19-8-12-25(13-9-19)36(31,32)35-18-24(30)15-23-16-26(33-2)27-21-10-11-22(14-21)28(27)29(23)34-17-20-6-4-3-5-7-20/h3-9,12-13,16,21-22,24,30H,10-11,14-15,17-18H2,1-2H3/t21-,22+,24+/m1/s1
InChIKeyZJKHZMIBAJKMBG-GPXNEJASSA-N
MW508.64 g/mol
LogP5.26
Rot. Bonds10

About [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate (PubChem CID 86598550) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate
PubChem CID86598550
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Name[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C29H32O6S/c1-19-8-12-25(13-9-19)36(31,32)35-18-24(30)15-23-16-26(33-2)27-21-10-11-22(14-21)28(27)29(23)34-17-20-6-4-3-5-7-20/h3-9,12-13,16,21-22,24,30H,10-11,14-15,17-18H2,1-2H3/t21-,22+,24+/m1/s1
InChIKeyZJKHZMIBAJKMBG-GPXNEJASSA-N
XLogP5.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-hydroxy-3-(6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propyl] 4-methylbenzenesulfonate
CID 87506317
[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 86599063
6-methoxy-3-phenylmethoxy-4-prop-2-enyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 68584813
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate (CID 86598550) is [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate is COc1cc(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)c(OCc2ccccc2)c2c1[C@@H]1CC[C@H]2C1.
What is the InChIKey of [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is ZJKHZMIBAJKMBG-GPXNEJASSA-N. The full InChI is InChI=1S/C29H32O6S/c1-19-8-12-25(13-9-19)36(31,32)35-18-24(30)15-23-16-26(33-2)27-21-10-11-22(14-21)28(27)29(23)34-17-20-6-4-3-5-7-20/h3-9,12-13,16,21-22,24,30H,10-11,14-15,17-18H2,1-2H3/t21-,22+,24+/m1/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 508.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(1S,8R)-6-methoxy-3-phenylmethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86598550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).