(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H37NO3 — CID 59351041

IUPAC(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=CCO/N=C(\COC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C22H37NO3/c1-7-13-26-23-20(21(3,4)5)15-25-14-16(2)17-10-11-18-19(24)9-8-12-22(17,18)6/h7,16-18H,1,8-15H2,2-6H3/b23-20+/t16-,17-,18+,22-/m1/s1
InChIKeySYWMEESTQDUXHW-ZHEMBESMSA-N
MW363.54 g/mol
LogP5.03
Rot. Bonds8

About (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59351041) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59351041
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=CCO/N=C(\COC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C22H37NO3/c1-7-13-26-23-20(21(3,4)5)15-25-14-16(2)17-10-11-18-19(24)9-8-12-22(17,18)6/h7,16-18H,1,8-15H2,2-6H3/b23-20+/t16-,17-,18+,22-/m1/s1
InChIKeySYWMEESTQDUXHW-ZHEMBESMSA-N
XLogP5.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 25114546
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
ethyl (2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57064472
1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
CID 143259339
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59351041) is (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C=CCO/N=C(\COC[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)C(C)(C)C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is SYWMEESTQDUXHW-ZHEMBESMSA-N. The full InChI is InChI=1S/C22H37NO3/c1-7-13-26-23-20(21(3,4)5)15-25-14-16(2)17-10-11-18-19(24)9-8-12-22(17,18)6/h7,16-18H,1,8-15H2,2-6H3/b23-20+/t16-,17-,18+,22-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 363.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-1-[(2Z)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).