methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate

C18H27NO5 — CID 11566242

IUPACmethyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@@H]2[C@]1(C)CC/C(=N\O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C18H27NO5/c1-11-6-7-13-17(3,15(11)16(21)23-5)9-8-14(19-22)18(13,4)10-24-12(2)20/h13,22H,6-10H2,1-5H3/b19-14+/t13-,17+,18+/m1/s1
InChIKeyXLZUKXGBZBRYIY-XIFWGAJUSA-N
MW337.42 g/mol
LogP3.09
Rot. Bonds3

About methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate

methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate (PubChem CID 11566242) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate
PubChem CID11566242
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namemethyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC[C@@H]2[C@]1(C)CC/C(=N\O)[C@@]2(C)COC(C)=O
InChIInChI=1S/C18H27NO5/c1-11-6-7-13-17(3,15(11)16(21)23-5)9-8-14(19-22)18(13,4)10-24-12(2)20/h13,22H,6-10H2,1-5H3/b19-14+/t13-,17+,18+/m1/s1
InChIKeyXLZUKXGBZBRYIY-XIFWGAJUSA-N
XLogP3.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (E)-5-[(1S,4aR,5S,6E,8aR)-5-(acetyloxymethyl)-6-hydroxyimino-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
CID 11407076
methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14380803
methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
CID 68724882
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate
CID 172927506
(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 89056598
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 90852602
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
[(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
CID 172918791
methyl (6R)-2,6-dimethyl-6-propan-2-ylcyclohexene-1-carboxylate
CID 101374950
[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162940864
methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate (CID 11566242) is methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate is COC(=O)C1=C(C)CC[C@@H]2[C@]1(C)CC/C(=N\O)[C@@]2(C)COC(C)=O.
What is the InChIKey of methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The InChIKey is XLZUKXGBZBRYIY-XIFWGAJUSA-N. The full InChI is InChI=1S/C18H27NO5/c1-11-6-7-13-17(3,15(11)16(21)23-5)9-8-14(19-22)18(13,4)10-24-12(2)20/h13,22H,6-10H2,1-5H3/b19-14+/t13-,17+,18+/m1/s1.
What are the key properties of methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6E,8aS)-5-(acetyloxymethyl)-6-hydroxyimino-2,5,8a-trimethyl-4,4a,7,8-tetrahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 11566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).