3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide

C27H37NO5 — CID 46219869

IUPAC3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
SMILESCC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)NCCCO
InChIInChI=1S/C27H37NO5/c1-18(2)22-10-6-19(3)27(4,23(22)11-12-25(30)28-14-5-15-29)17-32-21-9-7-20-8-13-26(31)33-24(20)16-21/h7-9,13,16,19,23,29H,5-6,10-12,14-15,17H2,1-4H3,(H,28,30)/t19-,23-,27-/m0/s1
InChIKeyYEBFVTJSWOBJTK-UHORWHLBSA-N
MW455.60 g/mol
LogP4.84
Rot. Bonds9

About 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide

3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide (PubChem CID 46219869) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
PubChem CID46219869
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
SMILESCC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)NCCCO
InChIInChI=1S/C27H37NO5/c1-18(2)22-10-6-19(3)27(4,23(22)11-12-25(30)28-14-5-15-29)17-32-21-9-7-20-8-13-26(31)33-24(20)16-21/h7-9,13,16,19,23,29H,5-6,10-12,14-15,17H2,1-4H3,(H,28,30)/t19-,23-,27-/m0/s1
InChIKeyYEBFVTJSWOBJTK-UHORWHLBSA-N
XLogP4.84
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
CID 23265627
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate
CID 4203035
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
CID 163189592
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
CID 23267023
7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
CID 22333162
7-[(6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 73241696
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
CID 11874844
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 57393597
7-[5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enoxy]chromen-2-one
CID 3531875

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide (CID 46219869) is 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide is CC(C)=C1CC[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@H]1CCC(=O)NCCCO.
What is the InChIKey of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide?
The InChIKey is YEBFVTJSWOBJTK-UHORWHLBSA-N. The full InChI is InChI=1S/C27H37NO5/c1-18(2)22-10-6-19(3)27(4,23(22)11-12-25(30)28-14-5-15-29)17-32-21-9-7-20-8-13-26(31)33-24(20)16-21/h7-9,13,16,19,23,29H,5-6,10-12,14-15,17H2,1-4H3,(H,28,30)/t19-,23-,27-/m0/s1.
What are the key properties of 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide?
3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide has a molecular weight of 455.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 46219869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).