[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

C29H48O5S — CID 71483561

IUPAC[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]23C)cc1
InChIInChI=1S/C29H48O5S/c1-21-11-14-24(15-12-21)35(32,33)34-20-22(2)25-16-17-26-27(30)18-13-23(29(25,26)5)10-8-6-7-9-19-28(3,4)31/h11-12,14-15,22-23,25-27,30-31H,6-10,13,16-20H2,1-5H3/t22-,23-,25-,26+,27+,29-/m1/s1
InChIKeyGGNSGUJZJSVPNV-JRNXWWDNSA-N
MW508.77 g/mol
LogP6.25
Rot. Bonds12

About [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 71483561) has the molecular formula C29H48O5S and a molecular weight of 508.77 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID71483561
Molecular FormulaC29H48O5S
Molecular Weight508.77 g/mol
Exact Mass508.32
IUPAC Name[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]23C)cc1
InChIInChI=1S/C29H48O5S/c1-21-11-14-24(15-12-21)35(32,33)34-20-22(2)25-16-17-26-27(30)18-13-23(29(25,26)5)10-8-6-7-9-19-28(3,4)31/h11-12,14-15,22-23,25-27,30-31H,6-10,13,16-20H2,1-5H3/t22-,23-,25-,26+,27+,29-/m1/s1
InChIKeyGGNSGUJZJSVPNV-JRNXWWDNSA-N
XLogP6.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate (CID 71483561) is [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H](O)CC[C@@H](CCCCCCC(C)(C)O)[C@]23C)cc1.
What is the InChIKey of [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is GGNSGUJZJSVPNV-JRNXWWDNSA-N. The full InChI is InChI=1S/C29H48O5S/c1-21-11-14-24(15-12-21)35(32,33)34-20-22(2)25-16-17-26-27(30)18-13-23(29(25,26)5)10-8-6-7-9-19-28(3,4)31/h11-12,14-15,22-23,25-27,30-31H,6-10,13,16-20H2,1-5H3/t22-,23-,25-,26+,27+,29-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 508.77 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71483561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).