benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate

C22H29NO4 — CID 11845705

IUPACbenzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
SMILESC=C[C@]1(NC(=O)OCc2ccccc2)CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H29NO4/c1-5-22(23-20(24)25-14-17-9-7-6-8-10-17)12-11-16(2)13-18(22)19-15-26-21(3,4)27-19/h5-11,18-19H,1,12-15H2,2-4H3,(H,23,24)/t18-,19-,22+/m1/s1
InChIKeyYBTOXYYIRIVUOR-KNKQGSTJSA-N
MW371.48 g/mol
LogP4.35
Rot. Bonds5

About benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate

benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate (PubChem CID 11845705) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
PubChem CID11845705
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namebenzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
SMILESC=C[C@]1(NC(=O)OCc2ccccc2)CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H29NO4/c1-5-22(23-20(24)25-14-17-9-7-6-8-10-17)12-11-16(2)13-18(22)19-15-26-21(3,4)27-19/h5-11,18-19H,1,12-15H2,2-4H3,(H,23,24)/t18-,19-,22+/m1/s1
InChIKeyYBTOXYYIRIVUOR-KNKQGSTJSA-N
XLogP4.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
[(4aR,6R,7S,8R,8aS)-2,2-dimethyl-6-pent-4-enoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11784512
2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11038485
benzyl (4aR,6R,7R,8R,8aS)-6-aminooxy-8-hydroxy-2,2-dimethyl-6-prop-2-enyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7-carboxylate
CID 54377575
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate is C=C[C@]1(NC(=O)OCc2ccccc2)CC=C(C)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate?
The InChIKey is YBTOXYYIRIVUOR-KNKQGSTJSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-22(23-20(24)25-14-17-9-7-6-8-10-17)12-11-16(2)13-18(22)19-15-26-21(3,4)27-19/h5-11,18-19H,1,12-15H2,2-4H3,(H,23,24)/t18-,19-,22+/m1/s1.
What are the key properties of benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate?
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 11845705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).