N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide

C24H33NO4S — CID 11212612

IUPACN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C24H33NO4S/c1-5-30(27,28)25-13-9-7-6-8-10-18-15-21(26)23-19-14-17(2)11-12-20(19)24(3,4)29-22(23)16-18/h11,15-16,19-20,25-26H,5,7,9-10,12-14H2,1-4H3
InChIKeyZDIGWEVUQSOSMF-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.27
Rot. Bonds6

About N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide

N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide (PubChem CID 11212612) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide
PubChem CID11212612
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC NameN-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIInChI=1S/C24H33NO4S/c1-5-30(27,28)25-13-9-7-6-8-10-18-15-21(26)23-19-14-17(2)11-12-20(19)24(3,4)29-22(23)16-18/h11,15-16,19-20,25-26H,5,7,9-10,12-14H2,1-4H3
InChIKeyZDIGWEVUQSOSMF-UHFFFAOYSA-N
XLogP4.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide?
The IUPAC name of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide (CID 11212612) is N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide?
The canonical SMILES for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide is CCS(=O)(=O)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21.
What is the InChIKey of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide?
The InChIKey is ZDIGWEVUQSOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-5-30(27,28)25-13-9-7-6-8-10-18-15-21(26)23-19-14-17(2)11-12-20(19)24(3,4)29-22(23)16-18/h11,15-16,19-20,25-26H,5,7,9-10,12-14H2,1-4H3.
What are the key properties of N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide?
N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide has a molecular weight of 431.60 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]ethanesulfonamide is sourced from PubChem (CID 11212612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).