2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid

C21H30O5 — CID 45142365

IUPAC2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid
SMILESC[C@H](O)CCC/C=C/[C@H]1CC[C@H](OCc2ccccc2)[C@@H](CC(=O)O)O1
InChIInChI=1S/C21H30O5/c1-16(22)8-4-2-7-11-18-12-13-19(20(26-18)14-21(23)24)25-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,22H,2,4,8,12-15H2,1H3,(H,23,24)/b11-7+/t16-,18-,19-,20+/m0/s1
InChIKeyOVRWKSYPJHULMI-GYKLAMFSSA-N
MW362.47 g/mol
LogP3.70
Rot. Bonds10

About 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid

2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid (PubChem CID 45142365) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid
PubChem CID45142365
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid
SMILESC[C@H](O)CCC/C=C/[C@H]1CC[C@H](OCc2ccccc2)[C@@H](CC(=O)O)O1
InChIInChI=1S/C21H30O5/c1-16(22)8-4-2-7-11-18-12-13-19(20(26-18)14-21(23)24)25-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,22H,2,4,8,12-15H2,1H3,(H,23,24)/b11-7+/t16-,18-,19-,20+/m0/s1
InChIKeyOVRWKSYPJHULMI-GYKLAMFSSA-N
XLogP3.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid with MolForge

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Related Compounds

[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate
CID 102043810
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
1-[(2R,3S,6R)-6-methyl-3-phenylmethoxyoxan-2-yl]propan-2-one
CID 11032697
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
(2R,3R,6R)-6-ethenyl-2-pentyl-3-phenylmethoxyoxane
CID 134843487
(2S,3S,6R)-2-decyl-6-ethenyl-3-phenylmethoxyoxane
CID 101334126
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
CID 134866422
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
methyl (2R)-2-[(2R,3S,6S)-6-methyl-3-phenylmethoxyoxan-2-yl]propanoate
CID 25180523

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid (CID 45142365) is 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid is C[C@H](O)CCC/C=C/[C@H]1CC[C@H](OCc2ccccc2)[C@@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid?
The InChIKey is OVRWKSYPJHULMI-GYKLAMFSSA-N. The full InChI is InChI=1S/C21H30O5/c1-16(22)8-4-2-7-11-18-12-13-19(20(26-18)14-21(23)24)25-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,22H,2,4,8,12-15H2,1H3,(H,23,24)/b11-7+/t16-,18-,19-,20+/m0/s1.
What are the key properties of 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid?
2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-phenylmethoxyoxan-2-yl]acetic acid is sourced from PubChem (CID 45142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).