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

C23H31NO3S — CID 11668496

IUPACN-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide
SMILESCC1=CC[C@@H]2[C@@H](C1)c1ccc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIInChI=1S/C23H31NO3S/c1-17-10-13-21-20(15-17)19-12-11-18(16-22(19)27-23(21,2)3)9-7-5-6-8-14-24-28(4,25)26/h10-12,16,20-21,24H,6,8-9,13-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyOPZOTPYRVKZPDO-LEWJYISDSA-N
MW401.57 g/mol
LogP4.17
Rot. Bonds5

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

N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide (PubChem CID 11668496) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide
PubChem CID11668496
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC NameN-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide
SMILESCC1=CC[C@@H]2[C@@H](C1)c1ccc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIInChI=1S/C23H31NO3S/c1-17-10-13-21-20(15-17)19-12-11-18(16-22(19)27-23(21,2)3)9-7-5-6-8-14-24-28(4,25)26/h10-12,16,20-21,24H,6,8-9,13-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyOPZOTPYRVKZPDO-LEWJYISDSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide?
The IUPAC name of N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide (CID 11668496) is N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide.
What is the SMILES notation for N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide?
The canonical SMILES for N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide is CC1=CC[C@@H]2[C@@H](C1)c1ccc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C.
What is the InChIKey of N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide?
The InChIKey is OPZOTPYRVKZPDO-LEWJYISDSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-17-10-13-21-20(15-17)19-12-11-18(16-22(19)27-23(21,2)3)9-7-5-6-8-14-24-28(4,25)26/h10-12,16,20-21,24H,6,8-9,13-15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide?
N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide has a molecular weight of 401.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hex-4-ynyl]methanesulfonamide is sourced from PubChem (CID 11668496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).