2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

C21H30O6 — CID 155384317

IUPAC2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCCc1ccccc1)OC1O[C@@H](C)C(O)C[C@H]1O
InChIInChI=1S/C21H30O6/c1-15(26-21-19(23)14-18(22)16(2)27-21)8-6-7-11-20(24)25-13-12-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18-19,21-23H,6,8,12-14H2,1-2H3/b11-7+/t15-,16+,18?,19-,21?/m1/s1
InChIKeyCZKWOPAIWFJZHF-ZNSVHOBPSA-N
MW378.47 g/mol
LogP2.37
Rot. Bonds9

About 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate

2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155384317) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155384317
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESC[C@H](CC/C=C/C(=O)OCCc1ccccc1)OC1O[C@@H](C)C(O)C[C@H]1O
InChIInChI=1S/C21H30O6/c1-15(26-21-19(23)14-18(22)16(2)27-21)8-6-7-11-20(24)25-13-12-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18-19,21-23H,6,8,12-14H2,1-2H3/b11-7+/t15-,16+,18?,19-,21?/m1/s1
InChIKeyCZKWOPAIWFJZHF-ZNSVHOBPSA-N
XLogP2.37
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155384317) is 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is C[C@H](CC/C=C/C(=O)OCCc1ccccc1)OC1O[C@@H](C)C(O)C[C@H]1O.
What is the InChIKey of 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is CZKWOPAIWFJZHF-ZNSVHOBPSA-N. The full InChI is InChI=1S/C21H30O6/c1-15(26-21-19(23)14-18(22)16(2)27-21)8-6-7-11-20(24)25-13-12-17-9-4-3-5-10-17/h3-5,7,9-11,15-16,18-19,21-23H,6,8,12-14H2,1-2H3/b11-7+/t15-,16+,18?,19-,21?/m1/s1.
What are the key properties of 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate?
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155384317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).