methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate

C20H32O5 — CID 163193295

IUPACmethyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate
SMILESC/C=C/[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O
InChIInChI=1S/C20H32O5/c1-4-10-15(21)13-17-16(19(24-2)14-18(17)22)11-8-6-5-7-9-12-20(23)25-3/h4,10,15,19,21H,5-9,11-14H2,1-3H3/b10-4+/t15-,19+/m0/s1
InChIKeyNUBCAXKWKWEUNG-FLMOZYKRSA-N
MW352.47 g/mol
LogP3.50
Rot. Bonds12

About methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate

methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate (PubChem CID 163193295) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate
PubChem CID163193295
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate
SMILESC/C=C/[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O
InChIInChI=1S/C20H32O5/c1-4-10-15(21)13-17-16(19(24-2)14-18(17)22)11-8-6-5-7-9-12-20(23)25-3/h4,10,15,19,21H,5-9,11-14H2,1-3H3/b10-4+/t15-,19+/m0/s1
InChIKeyNUBCAXKWKWEUNG-FLMOZYKRSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate?
The IUPAC name of methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate (CID 163193295) is methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate.
What is the SMILES notation for methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate?
The canonical SMILES for methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate is C/C=C/[C@H](O)CC1=C(CCCCCCCC(=O)OC)[C@H](OC)CC1=O.
What is the InChIKey of methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate?
The InChIKey is NUBCAXKWKWEUNG-FLMOZYKRSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-10-15(21)13-17-16(19(24-2)14-18(17)22)11-8-6-5-7-9-12-20(23)25-3/h4,10,15,19,21H,5-9,11-14H2,1-3H3/b10-4+/t15-,19+/m0/s1.
What are the key properties of methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate?
methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate has a molecular weight of 352.47 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(5R)-2-[(E,2R)-2-hydroxypent-3-enyl]-5-methoxy-3-oxocyclopenten-1-yl]octanoate is sourced from PubChem (CID 163193295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).