4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid

C27H36O5S — CID 88916031

IUPAC4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid
SMILESC=C[C@@]1(C)CC=C2C(CCC3[C@](C)(COS(=O)(=O)c4ccc(C(=O)O)cc4)CCC[C@@]23C)C1
InChIInChI=1S/C27H36O5S/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(3,14-6-15-27(22,23)4)18-32-33(30,31)21-10-7-19(8-11-21)24(28)29/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3,(H,28,29)/t20?,23?,25-,26-,27-/m0/s1
InChIKeyBGJOWJCNEXNMBH-MOTXCXSHSA-N
MW472.65 g/mol
LogP6.23
Rot. Bonds6

About 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid

4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid (PubChem CID 88916031) has the molecular formula C27H36O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid
PubChem CID88916031
Molecular FormulaC27H36O5S
Molecular Weight472.65 g/mol
Exact Mass472.23
IUPAC Name4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid
SMILESC=C[C@@]1(C)CC=C2C(CCC3[C@](C)(COS(=O)(=O)c4ccc(C(=O)O)cc4)CCC[C@@]23C)C1
InChIInChI=1S/C27H36O5S/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(3,14-6-15-27(22,23)4)18-32-33(30,31)21-10-7-19(8-11-21)24(28)29/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3,(H,28,29)/t20?,23?,25-,26-,27-/m0/s1
InChIKeyBGJOWJCNEXNMBH-MOTXCXSHSA-N
XLogP6.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid?
The IUPAC name of 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid (CID 88916031) is 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid?
The canonical SMILES for 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid is C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(COS(=O)(=O)c4ccc(C(=O)O)cc4)CCC[C@@]23C)C1.
What is the InChIKey of 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid?
The InChIKey is BGJOWJCNEXNMBH-MOTXCXSHSA-N. The full InChI is InChI=1S/C27H36O5S/c1-5-25(2)16-13-22-20(17-25)9-12-23-26(3,14-6-15-27(22,23)4)18-32-33(30,31)21-10-7-19(8-11-21)24(28)29/h5,7-8,10-11,13,20,23H,1,6,9,12,14-18H2,2-4H3,(H,28,29)/t20?,23?,25-,26-,27-/m0/s1.
What are the key properties of 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid?
4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid has a molecular weight of 472.65 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxysulfonyl]benzoic acid is sourced from PubChem (CID 88916031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).