(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione

C18H22O8 — CID 71273329

IUPAC(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O8/c1-10-4-2-5-12(20)17(23)13(21)6-3-7-25-15-9-11(19)8-14(22)16(15)18(24)26-10/h2,5,8-10,13,17,19,21-23H,3-4,6-7H2,1H3/b5-2-/t10-,13-,17+/m0/s1
InChIKeyQHCZQFALERUSFD-SKXBHSJUSA-N
MW366.37 g/mol
LogP1.05
Rot. Bonds

About (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione

(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione (PubChem CID 71273329) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione.

Molecular Properties

Compound Name(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
PubChem CID71273329
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H22O8/c1-10-4-2-5-12(20)17(23)13(21)6-3-7-25-15-9-11(19)8-14(22)16(15)18(24)26-10/h2,5,8-10,13,17,19,21-23H,3-4,6-7H2,1H3/b5-2-/t10-,13-,17+/m0/s1
InChIKeyQHCZQFALERUSFD-SKXBHSJUSA-N
XLogP1.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione?
The IUPAC name of (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione (CID 71273329) is (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione.
What is the SMILES notation for (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione?
The canonical SMILES for (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione is C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)CCCOc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione?
The InChIKey is QHCZQFALERUSFD-SKXBHSJUSA-N. The full InChI is InChI=1S/C18H22O8/c1-10-4-2-5-12(20)17(23)13(21)6-3-7-25-15-9-11(19)8-14(22)16(15)18(24)26-10/h2,5,8-10,13,17,19,21-23H,3-4,6-7H2,1H3/b5-2-/t10-,13-,17+/m0/s1.
What are the key properties of (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione?
(6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione has a molecular weight of 366.37 g/mol, XLogP of 1.05, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9Z,12S)-6,7,16,18-tetrahydroxy-12-methyl-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),9,15,17-tetraene-8,14-dione is sourced from PubChem (CID 71273329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).