[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate

C32H36O5 — CID 132527063

IUPAC[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)O[C@H](C)CC[C@H](CC=C)OCc2ccccc2)c(O)cc1OCc1ccccc1
InChIInChI=1S/C32H36O5/c1-4-12-27-20-29(30(33)21-31(27)36-23-26-16-10-7-11-17-26)32(34)37-24(3)18-19-28(13-5-2)35-22-25-14-8-6-9-15-25/h4-11,14-17,20-21,24,28,33H,1-2,12-13,18-19,22-23H2,3H3/t24-,28+/m1/s1
InChIKeyITAYQTPMONVRCB-YWEHKCAJSA-N
MW500.64 g/mol
LogP7.19
Rot. Bonds15

About [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate

[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate (PubChem CID 132527063) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate.

Molecular Properties

Compound Name[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate
PubChem CID132527063
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Name[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate
SMILESC=CCc1cc(C(=O)O[C@H](C)CC[C@H](CC=C)OCc2ccccc2)c(O)cc1OCc1ccccc1
InChIInChI=1S/C32H36O5/c1-4-12-27-20-29(30(33)21-31(27)36-23-26-16-10-7-11-17-26)32(34)37-24(3)18-19-28(13-5-2)35-22-25-14-8-6-9-15-25/h4-11,14-17,20-21,24,28,33H,1-2,12-13,18-19,22-23H2,3H3/t24-,28+/m1/s1
InChIKeyITAYQTPMONVRCB-YWEHKCAJSA-N
XLogP7.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate with MolForge

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Related Compounds

4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 14820072
3-phenylmethoxy-4-prop-2-enylphenol
CID 174520142
octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
CID 11364022
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 11098989
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate?
The IUPAC name of [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate (CID 132527063) is [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate.
What is the SMILES notation for [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate?
The canonical SMILES for [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate is C=CCc1cc(C(=O)O[C@H](C)CC[C@H](CC=C)OCc2ccccc2)c(O)cc1OCc1ccccc1.
What is the InChIKey of [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate?
The InChIKey is ITAYQTPMONVRCB-YWEHKCAJSA-N. The full InChI is InChI=1S/C32H36O5/c1-4-12-27-20-29(30(33)21-31(27)36-23-26-16-10-7-11-17-26)32(34)37-24(3)18-19-28(13-5-2)35-22-25-14-8-6-9-15-25/h4-11,14-17,20-21,24,28,33H,1-2,12-13,18-19,22-23H2,3H3/t24-,28+/m1/s1.
What are the key properties of [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate?
[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate has a molecular weight of 500.64 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate is sourced from PubChem (CID 132527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).