(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C20H24O8 — CID 91568889

IUPAC(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-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)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-11-6-4-8-13(21)18(24)14(22)9-5-7-12-17(20(25)28-11)15(23)10-16(26-2)19(12)27-3/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyOHJMERXEXINJAZ-NSHDSACASA-N
MW392.40 g/mol
LogP2.17
Rot. Bonds2

About (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91568889) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91568889
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-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)CCC[C@H](C)OC2=O
InChIInChI=1S/C20H24O8/c1-11-6-4-8-13(21)18(24)14(22)9-5-7-12-17(20(25)28-11)15(23)10-16(26-2)19(12)27-3/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyOHJMERXEXINJAZ-NSHDSACASA-N
XLogP2.17
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.17
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)-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
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
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)-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
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
(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
(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)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
(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
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914

Frequently Asked Questions

What is the IUPAC name of (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (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) is (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-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)CCC[C@H](C)OC2=O.
What is the InChIKey of (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is OHJMERXEXINJAZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H24O8/c1-11-6-4-8-13(21)18(24)14(22)9-5-7-12-17(20(25)28-11)15(23)10-16(26-2)19(12)27-3/h10-11,23H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 392.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91568889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).