[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate

C28H35NO3S — CID 175901335

IUPAC[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
SMILESC=C(c1ccccc1)C12CCC(OS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)
InChIKeyTUITYPXKFZGOFR-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.51
Rot. Bonds10

About [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate

[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate (PubChem CID 175901335) has the molecular formula C28H35NO3S and a molecular weight of 465.66 g/mol. Its IUPAC name is [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate.

Molecular Properties

Compound Name[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
PubChem CID175901335
Molecular FormulaC28H35NO3S
Molecular Weight465.66 g/mol
Exact Mass465.23
IUPAC Name[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
SMILESC=C(c1ccccc1)C12CCC(OS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)
InChIKeyTUITYPXKFZGOFR-UHFFFAOYSA-N
XLogP6.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 155524650
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 138857911
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52937450
(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
CID 155526845
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 153312879
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 155535510
4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155299048
10-[(3aR,6S)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
CID 156623947
[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 153312869
(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
CID 153312876
(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
CID 52937447

Frequently Asked Questions

What is the IUPAC name of [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate?
The IUPAC name of [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate (CID 175901335) is [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate.
What is the SMILES notation for [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate?
The canonical SMILES for [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate is C=C(c1ccccc1)C12CCC(OS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate?
The InChIKey is TUITYPXKFZGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31).
What are the key properties of [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate?
[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate has a molecular weight of 465.66 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate is sourced from PubChem (CID 175901335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).