(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione

C22H34O8 — CID 16758290

IUPAC(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione
SMILESCO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C
InChIInChI=1S/C22H34O8/c1-15-8-6-10-20(23)28-12-17(3)22(25)30-14-19(27-5)16(2)9-7-11-21(24)29-13-18(15)26-4/h6-9,15-19H,10-14H2,1-5H3/b8-6-,9-7-/t15-,16-,17+,18-,19-/m0/s1
InChIKeyKBHPPKYRDDJVFM-CYJLBHOESA-N
MW426.51 g/mol
LogP2.46
Rot. Bonds2

About (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione

(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione (PubChem CID 16758290) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione.

Molecular Properties

Compound Name(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione
PubChem CID16758290
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione
SMILESCO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C
InChIInChI=1S/C22H34O8/c1-15-8-6-10-20(23)28-12-17(3)22(25)30-14-19(27-5)16(2)9-7-11-21(24)29-13-18(15)26-4/h6-9,15-19H,10-14H2,1-5H3/b8-6-,9-7-/t15-,16-,17+,18-,19-/m0/s1
InChIKeyKBHPPKYRDDJVFM-CYJLBHOESA-N
XLogP2.46
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione?
The IUPAC name of (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione (CID 16758290) is (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione.
What is the SMILES notation for (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione?
The canonical SMILES for (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione is CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C.
What is the InChIKey of (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione?
The InChIKey is KBHPPKYRDDJVFM-CYJLBHOESA-N. The full InChI is InChI=1S/C22H34O8/c1-15-8-6-10-20(23)28-12-17(3)22(25)30-14-19(27-5)16(2)9-7-11-21(24)29-13-18(15)26-4/h6-9,15-19H,10-14H2,1-5H3/b8-6-,9-7-/t15-,16-,17+,18-,19-/m0/s1.
What are the key properties of (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione?
(3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione has a molecular weight of 426.51 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8Z,10S,11R,16Z,18S,19R)-11,19-dimethoxy-3,10,18-trimethyl-1,5,13-trioxacycloicosa-8,16-diene-2,6,14-trione is sourced from PubChem (CID 16758290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).