3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40ClNO6 — CID 87443884

IUPAC3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCC1CC(C)CCCC2(C)OC2(O)C(O)C(C(Cl)=Cc2ccccn2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C28H40ClNO6/c1-6-19-16-18(2)10-9-13-27(5)28(34,36-27)25(33)23(21(29)17-20-11-7-8-15-30-20)35-22(31)12-14-26(3,4)24(19)32/h7-8,11,15,17-19,23,25,33-34H,6,9-10,12-14,16H2,1-5H3
InChIKeyLPLONAOOHHBICC-UHFFFAOYSA-N
MW522.08 g/mol
LogP5.02
Rot. Bonds3

About 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87443884) has the molecular formula C28H40ClNO6 and a molecular weight of 522.08 g/mol. Its IUPAC name is 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87443884
Molecular FormulaC28H40ClNO6
Molecular Weight522.08 g/mol
Exact Mass521.25
IUPAC Name3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCC1CC(C)CCCC2(C)OC2(O)C(O)C(C(Cl)=Cc2ccccn2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C28H40ClNO6/c1-6-19-16-18(2)10-9-13-27(5)28(34,36-27)25(33)23(21(29)17-20-11-7-8-15-30-20)35-22(31)12-14-26(3,4)24(19)32/h7-8,11,15,17-19,23,25,33-34H,6,9-10,12-14,16H2,1-5H3
InChIKeyLPLONAOOHHBICC-UHFFFAOYSA-N
XLogP5.02
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87443884) is 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCC1CC(C)CCCC2(C)OC2(O)C(O)C(C(Cl)=Cc2ccccn2)OC(=O)CCC(C)(C)C1=O.
What is the InChIKey of 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is LPLONAOOHHBICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO6/c1-6-19-16-18(2)10-9-13-27(5)28(34,36-27)25(33)23(21(29)17-20-11-7-8-15-30-20)35-22(31)12-14-26(3,4)24(19)32/h7-8,11,15,17-19,23,25,33-34H,6,9-10,12-14,16H2,1-5H3.
What are the key properties of 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 522.08 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-pyridin-2-ylethenyl)-10-ethyl-1,2-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).