1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate

C58H80O14 — CID 172870156

IUPAC1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(O)c(CC[C@@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1.CCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1
InChIInChI=1S/2C29H40O7/c2*1-5-6-7-11-21-14-26(32)25(13-12-20(4)10-8-9-19(2)3)27(15-21)36-29(34)28(33)35-24-17-22(30)16-23(31)18-24/h2*14-20,30-32H,5-13H2,1-4H3/t2*20-/m10/s1
InChIKeyRUTSYVFXDORROM-ZCLATKBISA-N
MW1001.26 g/mol
LogP12.88
Rot. Bonds26

About 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate

1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate (PubChem CID 172870156) has the molecular formula C58H80O14 and a molecular weight of 1001.26 g/mol. Its IUPAC name is 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate.

Molecular Properties

Compound Name1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate
PubChem CID172870156
Molecular FormulaC58H80O14
Molecular Weight1001.26 g/mol
Exact Mass1000.55
IUPAC Name1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate
SMILESCCCCCc1cc(O)c(CC[C@@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1.CCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1
InChIInChI=1S/2C29H40O7/c2*1-5-6-7-11-21-14-26(32)25(13-12-20(4)10-8-9-19(2)3)27(15-21)36-29(34)28(33)35-24-17-22(30)16-23(31)18-24/h2*14-20,30-32H,5-13H2,1-4H3/t2*20-/m10/s1
InChIKeyRUTSYVFXDORROM-ZCLATKBISA-N
XLogP12.88
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.26
LogP ≤ 512.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate?
The IUPAC name of 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate (CID 172870156) is 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate.
What is the SMILES notation for 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate?
The canonical SMILES for 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate is CCCCCc1cc(O)c(CC[C@@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1.CCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OC(=O)C(=O)Oc2cc(O)cc(O)c2)c1.
What is the InChIKey of 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate?
The InChIKey is RUTSYVFXDORROM-ZCLATKBISA-N. The full InChI is InChI=1S/2C29H40O7/c2*1-5-6-7-11-21-14-26(32)25(13-12-20(4)10-8-9-19(2)3)27(15-21)36-29(34)28(33)35-24-17-22(30)16-23(31)18-24/h2*14-20,30-32H,5-13H2,1-4H3/t2*20-/m10/s1.
What are the key properties of 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate?
1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate has a molecular weight of 1001.26 g/mol, XLogP of 12.88, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate is sourced from PubChem (CID 172870156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).