[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate

C35H53ClO6 — CID 162654415

IUPAC[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H](C)CCCC[C@@H](OC(C)=O)[C@H](C)C[C@H](C)CC[C@H](C/C(=C\Cl)Cc1ccccc1)OC(C)=O
InChIInChI=1S/C35H53ClO6/c1-8-14-34(41-29(6)38)26(3)15-12-13-18-35(42-30(7)39)27(4)21-25(2)19-20-33(40-28(5)37)23-32(24-36)22-31-16-10-9-11-17-31/h8-11,16-17,24-27,33-35H,1,12-15,18-23H2,2-7H3/b32-24-/t25-,26-,27-,33-,34-,35-/m1/s1
InChIKeyPQSOJQDFSXVSEN-YYBDOQICSA-N
MW605.26 g/mol
LogP8.75
Rot. Bonds21

About [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate

[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate (PubChem CID 162654415) has the molecular formula C35H53ClO6 and a molecular weight of 605.26 g/mol. Its IUPAC name is [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate.

Molecular Properties

Compound Name[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate
PubChem CID162654415
Molecular FormulaC35H53ClO6
Molecular Weight605.26 g/mol
Exact Mass604.35
IUPAC Name[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H](C)CCCC[C@@H](OC(C)=O)[C@H](C)C[C@H](C)CC[C@H](C/C(=C\Cl)Cc1ccccc1)OC(C)=O
InChIInChI=1S/C35H53ClO6/c1-8-14-34(41-29(6)38)26(3)15-12-13-18-35(42-30(7)39)27(4)21-25(2)19-20-33(40-28(5)37)23-32(24-36)22-31-16-10-9-11-17-31/h8-11,16-17,24-27,33-35H,1,12-15,18-23H2,2-7H3/b32-24-/t25-,26-,27-,33-,34-,35-/m1/s1
InChIKeyPQSOJQDFSXVSEN-YYBDOQICSA-N
XLogP8.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.26
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate?
The IUPAC name of [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate (CID 162654415) is [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate.
What is the SMILES notation for [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate?
The canonical SMILES for [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate is C=CC[C@@H](OC(C)=O)[C@H](C)CCCC[C@@H](OC(C)=O)[C@H](C)C[C@H](C)CC[C@H](C/C(=C\Cl)Cc1ccccc1)OC(C)=O.
What is the InChIKey of [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate?
The InChIKey is PQSOJQDFSXVSEN-YYBDOQICSA-N. The full InChI is InChI=1S/C35H53ClO6/c1-8-14-34(41-29(6)38)26(3)15-12-13-18-35(42-30(7)39)27(4)21-25(2)19-20-33(40-28(5)37)23-32(24-36)22-31-16-10-9-11-17-31/h8-11,16-17,24-27,33-35H,1,12-15,18-23H2,2-7H3/b32-24-/t25-,26-,27-,33-,34-,35-/m1/s1.
What are the key properties of [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate?
[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate has a molecular weight of 605.26 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate is sourced from PubChem (CID 162654415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).