(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione

C21H34O8 — CID 6443112

IUPAC(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione
SMILESC/C1=C(\C)OC(=O)C(C/C=C/O)C(C)C(O)C(O)C(C)(O)CC(C)C(=O)C(O)C1
InChIInChI=1S/C21H34O8/c1-11-9-16(23)17(24)12(2)10-21(5,28)19(26)18(25)13(3)15(7-6-8-22)20(27)29-14(11)4/h6,8,12-13,15-16,18-19,22-23,25-26,28H,7,9-10H2,1-5H3/b8-6+,14-11-
InChIKeyXJGKKCBILDDTEC-SQKGQWCESA-N
MW414.50 g/mol
LogP1.37
Rot. Bonds2

About (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione

(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione (PubChem CID 6443112) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione.

Molecular Properties

Compound Name(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione
PubChem CID6443112
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione
SMILESC/C1=C(\C)OC(=O)C(C/C=C/O)C(C)C(O)C(O)C(C)(O)CC(C)C(=O)C(O)C1
InChIInChI=1S/C21H34O8/c1-11-9-16(23)17(24)12(2)10-21(5,28)19(26)18(25)13(3)15(7-6-8-22)20(27)29-14(11)4/h6,8,12-13,15-16,18-19,22-23,25-26,28H,7,9-10H2,1-5H3/b8-6+,14-11-
InChIKeyXJGKKCBILDDTEC-SQKGQWCESA-N
XLogP1.37
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione?
The IUPAC name of (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione (CID 6443112) is (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione.
What is the SMILES notation for (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione?
The canonical SMILES for (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione is C/C1=C(\C)OC(=O)C(C/C=C/O)C(C)C(O)C(O)C(C)(O)CC(C)C(=O)C(O)C1.
What is the InChIKey of (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione?
The InChIKey is XJGKKCBILDDTEC-SQKGQWCESA-N. The full InChI is InChI=1S/C21H34O8/c1-11-9-16(23)17(24)12(2)10-21(5,28)19(26)18(25)13(3)15(7-6-8-22)20(27)29-14(11)4/h6,8,12-13,15-16,18-19,22-23,25-26,28H,7,9-10H2,1-5H3/b8-6+,14-11-.
What are the key properties of (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione?
(13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione has a molecular weight of 414.50 g/mol, XLogP of 1.37, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-5,6,7,11-tetrahydroxy-3-[(E)-3-hydroxyprop-2-enyl]-4,7,9,13,14-pentamethyl-1-oxacyclotetradec-13-ene-2,10-dione is sourced from PubChem (CID 6443112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).