(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C24H33NO4 — CID 44567773

IUPAC(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCOc1cccc(CCNC[C@@H]2C(=O)O[C@H]3[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@@H]32)c1
InChIInChI=1S/C24H33NO4/c1-16-6-5-12-24(2)22(29-24)21-19(10-9-16)20(23(26)28-21)15-25-13-11-17-7-4-8-18(14-17)27-3/h4,6-8,14,19-22,25H,5,9-13,15H2,1-3H3/b16-6+/t19-,20-,21-,22-,24+/m0/s1
InChIKeyWMGKBSKCYNDONW-UUMHMROZSA-N
MW399.53 g/mol
LogP3.66
Rot. Bonds6

About (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 44567773) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID44567773
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESCOc1cccc(CCNC[C@@H]2C(=O)O[C@H]3[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@@H]32)c1
InChIInChI=1S/C24H33NO4/c1-16-6-5-12-24(2)22(29-24)21-19(10-9-16)20(23(26)28-21)15-25-13-11-17-7-4-8-18(14-17)27-3/h4,6-8,14,19-22,25H,5,9-13,15H2,1-3H3/b16-6+/t19-,20-,21-,22-,24+/m0/s1
InChIKeyWMGKBSKCYNDONW-UUMHMROZSA-N
XLogP3.66
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 163004076
(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11438632
(1S,2R,4R,7E,11S,12R)-12-[(1H-benzimidazol-2-ylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 77461120
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45271678
(E)-but-2-enedioic acid;(1S,2R,4R,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71455956
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N-[[(1S,2S,4R,7E,10S,11R,12R)-10-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 162992376
(3R,3aR,4aR,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7078248

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 44567773) is (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is COc1cccc(CCNC[C@@H]2C(=O)O[C@H]3[C@H]2CC/C(C)=C/CC[C@@]2(C)O[C@@H]32)c1.
What is the InChIKey of (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is WMGKBSKCYNDONW-UUMHMROZSA-N. The full InChI is InChI=1S/C24H33NO4/c1-16-6-5-12-24(2)22(29-24)21-19(10-9-16)20(23(26)28-21)15-25-13-11-17-7-4-8-18(14-17)27-3/h4,6-8,14,19-22,25H,5,9-13,15H2,1-3H3/b16-6+/t19-,20-,21-,22-,24+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 399.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11S,12R)-12-[[2-(3-methoxyphenyl)ethylamino]methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 44567773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).