N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide

C24H30ClNO5 — CID 67921468

IUPACN-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
SMILESCC(=O)Nc1c(C)cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O)C2)cc1Cl
InChIInChI=1S/C24H30ClNO5/c1-13-7-15(8-21(25)23(13)26-14(2)27)19-10-17(29)12-24(3,4)20(19)6-5-18-9-16(28)11-22(30)31-18/h5-8,16-18,28-29H,9-12H2,1-4H3,(H,26,27)/t16-,17?,18-/m0/s1
InChIKeyHTIPEOBMAGGAQZ-RGBJRUIASA-N
MW447.96 g/mol
LogP4.16
Rot. Bonds4

About N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide

N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide (PubChem CID 67921468) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
PubChem CID67921468
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC NameN-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide
SMILESCC(=O)Nc1c(C)cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O)C2)cc1Cl
InChIInChI=1S/C24H30ClNO5/c1-13-7-15(8-21(25)23(13)26-14(2)27)19-10-17(29)12-24(3,4)20(19)6-5-18-9-16(28)11-22(30)31-18/h5-8,16-18,28-29H,9-12H2,1-4H3,(H,26,27)/t16-,17?,18-/m0/s1
InChIKeyHTIPEOBMAGGAQZ-RGBJRUIASA-N
XLogP4.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide?
The IUPAC name of N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide (CID 67921468) is N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide.
What is the SMILES notation for N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide?
The canonical SMILES for N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide is CC(=O)Nc1c(C)cc(C2=C(C=C[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O)C2)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide?
The InChIKey is HTIPEOBMAGGAQZ-RGBJRUIASA-N. The full InChI is InChI=1S/C24H30ClNO5/c1-13-7-15(8-21(25)23(13)26-14(2)27)19-10-17(29)12-24(3,4)20(19)6-5-18-9-16(28)11-22(30)31-18/h5-8,16-18,28-29H,9-12H2,1-4H3,(H,26,27)/t16-,17?,18-/m0/s1.
What are the key properties of N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide?
N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide has a molecular weight of 447.96 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[5-hydroxy-2-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3,3-dimethylcyclohexen-1-yl]-6-methylphenyl]acetamide is sourced from PubChem (CID 67921468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).