(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

C18H22O6 — CID 99721673

IUPAC(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESC[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4-/t11-,14-,15+/m0/s1
InChIKeyNHAQNKDEUQPSIX-BZLHVLQVSA-N
MW334.37 g/mol
LogP2.12
Rot. Bonds

About (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one

(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 99721673) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID99721673
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESC[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4-/t11-,14-,15+/m0/s1
InChIKeyNHAQNKDEUQPSIX-BZLHVLQVSA-N
XLogP2.12
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

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Related Compounds

(4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CID 162811856
(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
9,18-dihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 76753985
18,20-dihydroxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,18,20-tetraen-16-one
CID 162816439
(4R,10E)-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 59743074
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(4S,11S,12E)-11,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 162623626
(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
(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)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
CID 91604389

Frequently Asked Questions

What is the IUPAC name of (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 99721673) is (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C=C\c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is NHAQNKDEUQPSIX-BZLHVLQVSA-N. The full InChI is InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4-/t11-,14-,15+/m0/s1.
What are the key properties of (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 334.37 g/mol, XLogP of 2.12, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,8R,9S,12Z)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 99721673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).