(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone

C28H40O12 — CID 102183445

IUPAC(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
SMILESO=C1OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C28H40O12/c29-25-21-5-1-2-6-22(21)26(30)38-18-14-34-11-12-36-16-20-40-28(32)24-8-4-3-7-23(24)27(31)39-19-15-35-10-9-33-13-17-37-25/h1-4,21-24H,5-20H2/t21-,22+,23+,24-
InChIKeyVAMWYPLOUMVMEF-NVPYSNMXSA-N
MW568.62 g/mol
LogP1.40
Rot. Bonds

About (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone

(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone (PubChem CID 102183445) has the molecular formula C28H40O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone.

Molecular Properties

Compound Name(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
PubChem CID102183445
Molecular FormulaC28H40O12
Molecular Weight568.62 g/mol
Exact Mass568.25
IUPAC Name(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
SMILESO=C1OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C28H40O12/c29-25-21-5-1-2-6-22(21)26(30)38-18-14-34-11-12-36-16-20-40-28(32)24-8-4-3-7-23(24)27(31)39-19-15-35-10-9-33-13-17-37-25/h1-4,21-24H,5-20H2/t21-,22+,23+,24-
InChIKeyVAMWYPLOUMVMEF-NVPYSNMXSA-N
XLogP1.40
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone?
The IUPAC name of (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone (CID 102183445) is (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone.
What is the SMILES notation for (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone?
The canonical SMILES for (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone is O=C1OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCCOCCOCCOC(=O)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone?
The InChIKey is VAMWYPLOUMVMEF-NVPYSNMXSA-N. The full InChI is InChI=1S/C28H40O12/c29-25-21-5-1-2-6-22(21)26(30)38-18-14-34-11-12-36-16-20-40-28(32)24-8-4-3-7-23(24)27(31)39-19-15-35-10-9-33-13-17-37-25/h1-4,21-24H,5-20H2/t21-,22+,23+,24-.
What are the key properties of (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone?
(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone has a molecular weight of 568.62 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone is sourced from PubChem (CID 102183445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).