3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

C27H37NO4S — CID 67416689

IUPAC3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2C3C2(C)C)cc(C)c1OCCNC(CO)CO
InChIInChI=1S/C27H37NO4S/c1-15-10-18(11-16(2)25(15)32-9-8-28-19(13-29)14-30)6-7-22(31)26-20-12-21-24(27(21,4)5)23(20)17(3)33-26/h10-11,19,21,24,28-30H,6-9,12-14H2,1-5H3/t21-,24?/m1/s1
InChIKeyKDBORRFWDVVNHZ-CILPGNKCSA-N
MW471.66 g/mol
LogP4.11
Rot. Bonds11

About 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one

3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (PubChem CID 67416689) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
PubChem CID67416689
Molecular FormulaC27H37NO4S
Molecular Weight471.66 g/mol
Exact Mass471.24
IUPAC Name3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2C3C2(C)C)cc(C)c1OCCNC(CO)CO
InChIInChI=1S/C27H37NO4S/c1-15-10-18(11-16(2)25(15)32-9-8-28-19(13-29)14-30)6-7-22(31)26-20-12-21-24(27(21,4)5)23(20)17(3)33-26/h10-11,19,21,24,28-30H,6-9,12-14H2,1-5H3/t21-,24?/m1/s1
InChIKeyKDBORRFWDVVNHZ-CILPGNKCSA-N
XLogP4.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The IUPAC name of 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one (CID 67416689) is 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The canonical SMILES for 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2C3C2(C)C)cc(C)c1OCCNC(CO)CO.
What is the InChIKey of 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
The InChIKey is KDBORRFWDVVNHZ-CILPGNKCSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-15-10-18(11-16(2)25(15)32-9-8-28-19(13-29)14-30)6-7-22(31)26-20-12-21-24(27(21,4)5)23(20)17(3)33-26/h10-11,19,21,24,28-30H,6-9,12-14H2,1-5H3/t21-,24?/m1/s1.
What are the key properties of 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one?
3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one has a molecular weight of 471.66 g/mol, XLogP of 4.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]-3,5-dimethylphenyl]-1-[(4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one is sourced from PubChem (CID 67416689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).