(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione

C29H28O5 — CID 170382688

IUPAC(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione
SMILESC[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OCC/C=C\CCOC(=O)C12
InChIInChI=1S/C29H28O5/c1-28-21(19-13-7-5-8-14-19)22(20-15-9-6-10-16-20)29(2,27(28)32)24-23(28)25(30)33-17-11-3-4-12-18-34-26(24)31/h3-10,13-16,23-24H,11-12,17-18H2,1-2H3/b4-3-/t23?,24?,28-,29+
InChIKeyNAEIBMQGOHPTCH-CGCQPMGLSA-N
MW456.54 g/mol
LogP4.88
Rot. Bonds2

About (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione

(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione (PubChem CID 170382688) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione.

Molecular Properties

Compound Name(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione
PubChem CID170382688
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione
SMILESC[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OCC/C=C\CCOC(=O)C12
InChIInChI=1S/C29H28O5/c1-28-21(19-13-7-5-8-14-19)22(20-15-9-6-10-16-20)29(2,27(28)32)24-23(28)25(30)33-17-11-3-4-12-18-34-26(24)31/h3-10,13-16,23-24H,11-12,17-18H2,1-2H3/b4-3-/t23?,24?,28-,29+
InChIKeyNAEIBMQGOHPTCH-CGCQPMGLSA-N
XLogP4.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione?
The IUPAC name of (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione (CID 170382688) is (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione.
What is the SMILES notation for (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione?
The canonical SMILES for (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione is C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)OCC/C=C\CCOC(=O)C12.
What is the InChIKey of (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione?
The InChIKey is NAEIBMQGOHPTCH-CGCQPMGLSA-N. The full InChI is InChI=1S/C29H28O5/c1-28-21(19-13-7-5-8-14-19)22(20-15-9-6-10-16-20)29(2,27(28)32)24-23(28)25(30)33-17-11-3-4-12-18-34-26(24)31/h3-10,13-16,23-24H,11-12,17-18H2,1-2H3/b4-3-/t23?,24?,28-,29+.
What are the key properties of (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione?
(1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione has a molecular weight of 456.54 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7Z,14R)-1,14-dimethyl-15,16-diphenyl-4,11-dioxatricyclo[12.2.1.02,13]heptadeca-7,15-diene-3,12,17-trione is sourced from PubChem (CID 170382688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).