(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

C19H26O7 — CID 162902431

IUPAC(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
SMILESCOc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O
InChIInChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/t11-,14-,15-,18+/m0/s1
InChIKeyVBHMOJMVNMGQQV-FGVQXAILSA-N
MW366.41 g/mol
LogP1.62
Rot. Bonds1

About (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one (PubChem CID 162902431) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one.

Molecular Properties

Compound Name(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
PubChem CID162902431
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
SMILESCOc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O
InChIInChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/t11-,14-,15-,18+/m0/s1
InChIKeyVBHMOJMVNMGQQV-FGVQXAILSA-N
XLogP1.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one with MolForge

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Related Compounds

(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,6Z,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 163462212
(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,6E,9R,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 156580487
(4S,9S,10S,12Z)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 163036879
sulfane;(6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 134694197
(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
CID 154584062
(6E,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750355
(4S,15E)-21-hydroxy-19-methoxy-4-methyl-3,9,12-trioxabicyclo[15.4.0]henicosa-1(17),15,18,20-tetraene-2,8,13-trione
CID 44575028
(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466968
(8R,9Z,12R,13R,15E)-12,13,21-trihydroxy-19-methoxy-3-oxatricyclo[15.4.0.04,8]henicosa-1(17),9,15,18,20-pentaene-2,11-dione
CID 59467249
[(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

Frequently Asked Questions

What is the IUPAC name of (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one?
The IUPAC name of (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one (CID 162902431) is (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one.
What is the SMILES notation for (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one?
The canonical SMILES for (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one is COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)[C@@H](O)CCC[C@H](C)OC2=O.
What is the InChIKey of (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one?
The InChIKey is VBHMOJMVNMGQQV-FGVQXAILSA-N. The full InChI is InChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/t11-,14-,15-,18+/m0/s1.
What are the key properties of (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one?
(4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one has a molecular weight of 366.41 g/mol, XLogP of 1.62, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,9R,10S)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one is sourced from PubChem (CID 162902431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).