[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate

C21H29NO5 — CID 11257360

IUPAC[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate
SMILESC=C[C@]1(N)C[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO5/c1-5-21(22)12-17(26-18(23)14-9-7-6-8-10-14)20(4,24)11-15(21)16-13-25-19(2,3)27-16/h5-10,15-17,24H,1,11-13,22H2,2-4H3/t15-,16-,17-,20+,21+/m1/s1
InChIKeyOPIKEWNVHNRCDX-QEXBRPHWSA-N
MW375.47 g/mol
LogP2.41
Rot. Bonds4

About [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate

[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate (PubChem CID 11257360) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate
PubChem CID11257360
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate
SMILESC=C[C@]1(N)C[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H29NO5/c1-5-21(22)12-17(26-18(23)14-9-7-6-8-10-14)20(4,24)11-15(21)16-13-25-19(2,3)27-16/h5-10,15-17,24H,1,11-13,22H2,2-4H3/t15-,16-,17-,20+,21+/m1/s1
InChIKeyOPIKEWNVHNRCDX-QEXBRPHWSA-N
XLogP2.41
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
CID 102064706
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-6-phenoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 146346665
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate?
The IUPAC name of [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate (CID 11257360) is [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate?
The canonical SMILES for [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate is C=C[C@]1(N)C[C@@H](OC(=O)c2ccccc2)[C@@](C)(O)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate?
The InChIKey is OPIKEWNVHNRCDX-QEXBRPHWSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-21(22)12-17(26-18(23)14-9-7-6-8-10-14)20(4,24)11-15(21)16-13-25-19(2,3)27-16/h5-10,15-17,24H,1,11-13,22H2,2-4H3/t15-,16-,17-,20+,21+/m1/s1.
What are the key properties of [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate?
[(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate has a molecular weight of 375.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5R)-5-amino-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2-hydroxy-2-methylcyclohexyl] benzoate is sourced from PubChem (CID 11257360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).