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

C17H25NO5 — CID 162992376

IUPACN-[[(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
SMILESCC(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C17H25NO5/c1-9-5-4-6-17(3)15(23-17)14-13(12(20)7-9)11(16(21)22-14)8-18-10(2)19/h5,11-15,20H,4,6-8H2,1-3H3,(H,18,19)/b9-5+/t11-,12-,13+,14-,15-,17+/m0/s1
InChIKeyBJPFXUIOSIBHJD-GBKDTQRMSA-N
MW323.39 g/mol
LogP0.93
Rot. Bonds2

About 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

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 (PubChem CID 162992376) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID162992376
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C17H25NO5/c1-9-5-4-6-17(3)15(23-17)14-13(12(20)7-9)11(16(21)22-14)8-18-10(2)19/h5,11-15,20H,4,6-8H2,1-3H3,(H,18,19)/b9-5+/t11-,12-,13+,14-,15-,17+/m0/s1
InChIKeyBJPFXUIOSIBHJD-GBKDTQRMSA-N
XLogP0.93
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45273414
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
(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
(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(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
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
CID 163029056
(1S,2S,4R,7Z,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
(1R,2S,4S,7E,9S,11R,12S)-9-hydroxy-4,8-dimethyl-12-(pyrrolidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 139082001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is BJPFXUIOSIBHJD-GBKDTQRMSA-N. The full InChI is InChI=1S/C17H25NO5/c1-9-5-4-6-17(3)15(23-17)14-13(12(20)7-9)11(16(21)22-14)8-18-10(2)19/h5,11-15,20H,4,6-8H2,1-3H3,(H,18,19)/b9-5+/t11-,12-,13+,14-,15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 323.39 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).