[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate

C40H82ClNO13 — CID 143623900

IUPAC[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate
SMILESCC.CC1CC(N(C)C)CC(O)O1.CCC[C@@H](C)C(=O)/C(C)=C/[C@@](C)(COC(=O)C(C)C[C@H](C)CO)OC(=O)CCl.CO.CO[C@H]1CC(C)CC(C)O1.O.O
InChIInChI=1S/C21H35ClO6.C8H17NO2.C8H16O2.C2H6.CH4O.2H2O/c1-7-8-15(3)19(25)17(5)10-21(6,28-18(24)11-22)13-27-20(26)16(4)9-14(2)12-23;1-6-4-7(9(2)3)5-8(10)11-6;1-6-4-7(2)10-8(5-6)9-3;2*1-2;;/h10,14-16,23H,7-9,11-13H2,1-6H3;6-8,10H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1-2H3;2H,1H3;2*1H2/b17-10+;;;;;;/t14-,15+,16?,21-;;6?,7?,8-;;;;/m0.1..../s1
InChIKeySNZJDZMGOWRVAN-XPNIKDOYSA-N
MW820.54 g/mol
LogP4.89
Rot. Bonds15

About [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate

[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate (PubChem CID 143623900) has the molecular formula C40H82ClNO13 and a molecular weight of 820.54 g/mol. Its IUPAC name is [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate.

Molecular Properties

Compound Name[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate
PubChem CID143623900
Molecular FormulaC40H82ClNO13
Molecular Weight820.54 g/mol
Exact Mass819.55
IUPAC Name[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate
SMILESCC.CC1CC(N(C)C)CC(O)O1.CCC[C@@H](C)C(=O)/C(C)=C/[C@@](C)(COC(=O)C(C)C[C@H](C)CO)OC(=O)CCl.CO.CO[C@H]1CC(C)CC(C)O1.O.O
InChIInChI=1S/C21H35ClO6.C8H17NO2.C8H16O2.C2H6.CH4O.2H2O/c1-7-8-15(3)19(25)17(5)10-21(6,28-18(24)11-22)13-27-20(26)16(4)9-14(2)12-23;1-6-4-7(9(2)3)5-8(10)11-6;1-6-4-7(2)10-8(5-6)9-3;2*1-2;;/h10,14-16,23H,7-9,11-13H2,1-6H3;6-8,10H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1-2H3;2H,1H3;2*1H2/b17-10+;;;;;;/t14-,15+,16?,21-;;6?,7?,8-;;;;/m0.1..../s1
InChIKeySNZJDZMGOWRVAN-XPNIKDOYSA-N
XLogP4.89
TPSA224.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate with MolForge

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Related Compounds

[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
CID 145279210
ethane;2-methoxy-N,N,6-trimethyloxan-4-amine
CID 143454744
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
CID 123522083
ethane;methyl 2-[4-(dimethylamino)-6-methyloxan-2-yl]acetate
CID 143247703
[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol
CID 143417644
(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
CID 142966701
(5R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]amino]-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2-methylnonanal
CID 142182643
methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
CID 142182634
methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate
CID 10996273
1-[2-[[(2-hydroxy-6-methyloxan-4-yl)-methylamino]methyl]cyclopropyl]ethanone
CID 145467842
[(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765804
[(6R)-2-hydroxy-6-methyloxan-4-yl]-methylcarbamic acid
CID 143853528

Frequently Asked Questions

What is the IUPAC name of [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate?
The IUPAC name of [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate (CID 143623900) is [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate.
What is the SMILES notation for [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate?
The canonical SMILES for [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate is CC.CC1CC(N(C)C)CC(O)O1.CCC[C@@H](C)C(=O)/C(C)=C/[C@@](C)(COC(=O)C(C)C[C@H](C)CO)OC(=O)CCl.CO.CO[C@H]1CC(C)CC(C)O1.O.O.
What is the InChIKey of [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate?
The InChIKey is SNZJDZMGOWRVAN-XPNIKDOYSA-N. The full InChI is InChI=1S/C21H35ClO6.C8H17NO2.C8H16O2.C2H6.CH4O.2H2O/c1-7-8-15(3)19(25)17(5)10-21(6,28-18(24)11-22)13-27-20(26)16(4)9-14(2)12-23;1-6-4-7(9(2)3)5-8(10)11-6;1-6-4-7(2)10-8(5-6)9-3;2*1-2;;/h10,14-16,23H,7-9,11-13H2,1-6H3;6-8,10H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1-2H3;2H,1H3;2*1H2/b17-10+;;;;;;/t14-,15+,16?,21-;;6?,7?,8-;;;;/m0.1..../s1.
What are the key properties of [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate?
[(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate has a molecular weight of 820.54 g/mol, XLogP of 4.89, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,6R)-2-(2-chloroacetyl)oxy-2,4,6-trimethyl-5-oxonon-3-enyl] (4S)-5-hydroxy-2,4-dimethylpentanoate;4-(dimethylamino)-6-methyloxan-2-ol;ethane;methanol;(2R)-2-methoxy-4,6-dimethyloxane;dihydrate is sourced from PubChem (CID 143623900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).