(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C19H23NO6 — CID 91326978

IUPAC(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@@H](C)COC2=O
InChIInChI=1S/C19H23NO6/c1-11-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20-2)9-16(23)17(12)19(25)26-10-11/h8-9,11,20,23H,3-7,10H2,1-2H3/t11-/m1/s1
InChIKeyUEEAXHPIAICJLM-LLVKDONJSA-N
MW361.39 g/mol
LogP2.05
Rot. Bonds1

About (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91326978) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91326978
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@@H](C)COC2=O
InChIInChI=1S/C19H23NO6/c1-11-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20-2)9-16(23)17(12)19(25)26-10-11/h8-9,11,20,23H,3-7,10H2,1-2H3/t11-/m1/s1
InChIKeyUEEAXHPIAICJLM-LLVKDONJSA-N
XLogP2.05
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91500671
(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91164973
18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91610868
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90967331
(4S)-18-hydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90732185
(16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl) acetate
CID 143282496
(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91032267
(4S,5R)-18-hydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91006230
(4S,5R)-15-bromo-18-hydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90763490
(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
CID 91564569
6-methyl-3-methylideneoxepan-2-one
CID 59460121

Frequently Asked Questions

What is the IUPAC name of (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91326978) is (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is CNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@@H](C)COC2=O.
What is the InChIKey of (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is UEEAXHPIAICJLM-LLVKDONJSA-N. The full InChI is InChI=1S/C19H23NO6/c1-11-6-7-15(22)18(24)14(21)5-3-4-12-8-13(20-2)9-16(23)17(12)19(25)26-10-11/h8-9,11,20,23H,3-7,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 361.39 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91326978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).