(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

C20H23BrO7 — CID 90763490

IUPAC(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
SMILESCOc1cc(O)c2c(c1Br)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H23BrO7/c1-10-7-8-14(23)19(25)13(22)6-4-5-12-17(20(26)28-11(10)2)15(24)9-16(27-3)18(12)21/h9-11,24H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyWKYYSZWNPSQFCW-MNOVXSKESA-N
MW455.30 g/mol
LogP3.17
Rot. Bonds1

About (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

(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 (PubChem CID 90763490) has the molecular formula C20H23BrO7 and a molecular weight of 455.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90763490
Molecular FormulaC20H23BrO7
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1Br)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H23BrO7/c1-10-7-8-14(23)19(25)13(22)6-4-5-12-17(20(26)28-11(10)2)15(24)9-16(27-3)18(12)21/h9-11,24H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyWKYYSZWNPSQFCW-MNOVXSKESA-N
XLogP3.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

(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)-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
(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
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
(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
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)-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
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
(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
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 123608976
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1Br)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is WKYYSZWNPSQFCW-MNOVXSKESA-N. The full InChI is InChI=1S/C20H23BrO7/c1-10-7-8-14(23)19(25)13(22)6-4-5-12-17(20(26)28-11(10)2)15(24)9-16(27-3)18(12)21/h9-11,24H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.30 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90763490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).