(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione

C24H29ClO6 — CID 177386297

IUPAC(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione
SMILESCOc1ccc(CO[C@H]2C[C@H]3CC/C(Cl)=C\C/C=C(\C)C(=O)CC(=O)OC[C@H]2O3)cc1
InChIInChI=1S/C24H29ClO6/c1-16-4-3-5-18(25)8-11-20-12-22(23(31-20)15-30-24(27)13-21(16)26)29-14-17-6-9-19(28-2)10-7-17/h4-7,9-10,20,22-23H,3,8,11-15H2,1-2H3/b16-4+,18-5+/t20-,22+,23-/m1/s1
InChIKeyGFNAZSBEQMLPMN-PDDLHTEFSA-N
MW448.94 g/mol
LogP4.49
Rot. Bonds4

About (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione

(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione (PubChem CID 177386297) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione.

Molecular Properties

Compound Name(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione
PubChem CID177386297
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione
SMILESCOc1ccc(CO[C@H]2C[C@H]3CC/C(Cl)=C\C/C=C(\C)C(=O)CC(=O)OC[C@H]2O3)cc1
InChIInChI=1S/C24H29ClO6/c1-16-4-3-5-18(25)8-11-20-12-22(23(31-20)15-30-24(27)13-21(16)26)29-14-17-6-9-19(28-2)10-7-17/h4-7,9-10,20,22-23H,3,8,11-15H2,1-2H3/b16-4+,18-5+/t20-,22+,23-/m1/s1
InChIKeyGFNAZSBEQMLPMN-PDDLHTEFSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione?
The IUPAC name of (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione (CID 177386297) is (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione.
What is the SMILES notation for (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione?
The canonical SMILES for (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione is COc1ccc(CO[C@H]2C[C@H]3CC/C(Cl)=C\C/C=C(\C)C(=O)CC(=O)OC[C@H]2O3)cc1.
What is the InChIKey of (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione?
The InChIKey is GFNAZSBEQMLPMN-PDDLHTEFSA-N. The full InChI is InChI=1S/C24H29ClO6/c1-16-4-3-5-18(25)8-11-20-12-22(23(31-20)15-30-24(27)13-21(16)26)29-14-17-6-9-19(28-2)10-7-17/h4-7,9-10,20,22-23H,3,8,11-15H2,1-2H3/b16-4+,18-5+/t20-,22+,23-/m1/s1.
What are the key properties of (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione?
(1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione has a molecular weight of 448.94 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7E,10E,14R,16S)-11-chloro-16-[(4-methoxyphenyl)methoxy]-7-methyl-3,17-dioxabicyclo[12.2.1]heptadeca-7,10-diene-4,6-dione is sourced from PubChem (CID 177386297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).