methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate

C20H22O8 — CID 90801608

IUPACmethyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H22O8/c1-11-5-3-7-15(22)18(24)16(23)8-4-6-12-13(19(25)27-2)9-10-14(21)17(12)20(26)28-11/h9-11,21H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyNLENROPNUDIXDX-NSHDSACASA-N
MW390.39 g/mol
LogP1.94
Rot. Bonds1

About methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate

methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate (PubChem CID 90801608) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
PubChem CID90801608
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namemethyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H22O8/c1-11-5-3-7-15(22)18(24)16(23)8-4-6-12-13(19(25)27-2)9-10-14(21)17(12)20(26)28-11/h9-11,21H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyNLENROPNUDIXDX-NSHDSACASA-N
XLogP1.94
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889
3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
CID 91065137
methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
CID 139585207
methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate
CID 143813730
N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
CID 91301900
(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
(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
(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)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
methyl 2-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 101478678
methyl 7-ethyl-2,3-dihydro-1H-indene-4-carboxylate
CID 166806898

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate?
The IUPAC name of methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate (CID 90801608) is methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate.
What is the SMILES notation for methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate?
The canonical SMILES for methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate is COC(=O)c1ccc(O)c2c1CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O.
What is the InChIKey of methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate?
The InChIKey is NLENROPNUDIXDX-NSHDSACASA-N. The full InChI is InChI=1S/C20H22O8/c1-11-5-3-7-15(22)18(24)16(23)8-4-6-12-13(19(25)27-2)9-10-14(21)17(12)20(26)28-11/h9-11,21H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate?
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate is sourced from PubChem (CID 90801608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).