(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

C21H26O8 — CID 91006230

IUPAC(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
SMILESCOc1cc(O)c2c(c1OC)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h10-12,24H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyKMLWZWDSLKQHFC-NEPJUHHUSA-N
MW406.43 g/mol
LogP2.41
Rot. Bonds2

About (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

(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 (PubChem CID 91006230) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91006230
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(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
SMILESCOc1cc(O)c2c(c1OC)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h10-12,24H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyKMLWZWDSLKQHFC-NEPJUHHUSA-N
XLogP2.41
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.41
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'}

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Related Compounds

(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)-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
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
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
(4S,8S,12E)-8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
CID 45140077
8,18-dihydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,9-dione
CID 75096976

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c2c(c1OC)CCCC(=O)C(=O)C(=O)CC[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is KMLWZWDSLKQHFC-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H26O8/c1-11-8-9-15(23)19(25)14(22)7-5-6-13-18(21(26)29-12(11)2)16(24)10-17(27-3)20(13)28-4/h10-12,24H,5-9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91006230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).