(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C24H32O10 — CID 101168039

IUPAC(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CCC/C=C\c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H32O10/c1-13-6-5-9-15(26)8-4-2-3-7-14-10-16(11-17(27)19(14)23(31)32-13)33-24-22(30)21(29)20(28)18(12-25)34-24/h3,7,10-11,13,18,20-22,24-25,27-30H,2,4-6,8-9,12H2,1H3/b7-3-/t13-,18+,20+,21-,22+,24+/m0/s1
InChIKeyWHIQFPVDPPLAOJ-JACWDNKJSA-N
MW480.51 g/mol
LogP1.05
Rot. Bonds3

About (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 101168039) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID101168039
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CCC/C=C\c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H32O10/c1-13-6-5-9-15(26)8-4-2-3-7-14-10-16(11-17(27)19(14)23(31)32-13)33-24-22(30)21(29)20(28)18(12-25)34-24/h3,7,10-11,13,18,20-22,24-25,27-30H,2,4-6,8-9,12H2,1H3/b7-3-/t13-,18+,20+,21-,22+,24+/m0/s1
InChIKeyWHIQFPVDPPLAOJ-JACWDNKJSA-N
XLogP1.05
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione with MolForge

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Related Compounds

[(4R)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 162920719
(4S,8S,12Z)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 20842527
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4678522
16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3452146
[(12E)-8,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 45359499
16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
18-hydroxy-4-methyl-16-[(2-methylnaphthalen-1-yl)methoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3799691
(4S,12Z)-16,18-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 91735260
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
CID 139586584

Frequently Asked Questions

What is the IUPAC name of (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 101168039) is (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@H]1CCCC(=O)CCC/C=C\c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is WHIQFPVDPPLAOJ-JACWDNKJSA-N. The full InChI is InChI=1S/C24H32O10/c1-13-6-5-9-15(26)8-4-2-3-7-14-10-16(11-17(27)19(14)23(31)32-13)33-24-22(30)21(29)20(28)18(12-25)34-24/h3,7,10-11,13,18,20-22,24-25,27-30H,2,4-6,8-9,12H2,1H3/b7-3-/t13-,18+,20+,21-,22+,24+/m0/s1.
What are the key properties of (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 480.51 g/mol, XLogP of 1.05, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 101168039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).