7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid

C32H54O8 — CID 54482100

IUPAC7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
SMILESCCCCC(C)(C)[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCC(O)CC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H54O8/c1-4-5-18-32(2,3)28(40-31-15-9-11-20-38-31)17-16-25-24(13-7-6-12-23(33)21-29(35)36)26(34)22-27(25)39-30-14-8-10-19-37-30/h16-17,23-25,27-28,30-31,33H,4-15,18-22H2,1-3H3,(H,35,36)/t23?,24-,25-,27-,28-,30?,31?/m1/s1
InChIKeyXPSGEGHICLMPCS-VIXPZJLPSA-N
MW566.78 g/mol
LogP6.18
Rot. Bonds17

About 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid

7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid (PubChem CID 54482100) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
PubChem CID54482100
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
SMILESCCCCC(C)(C)[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCC(O)CC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H54O8/c1-4-5-18-32(2,3)28(40-31-15-9-11-20-38-31)17-16-25-24(13-7-6-12-23(33)21-29(35)36)26(34)22-27(25)39-30-14-8-10-19-37-30/h16-17,23-25,27-28,30-31,33H,4-15,18-22H2,1-3H3,(H,35,36)/t23?,24-,25-,27-,28-,30?,31?/m1/s1
InChIKeyXPSGEGHICLMPCS-VIXPZJLPSA-N
XLogP6.18
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid (CID 54482100) is 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid is CCCCC(C)(C)[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCC(O)CC(=O)O)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid?
The InChIKey is XPSGEGHICLMPCS-VIXPZJLPSA-N. The full InChI is InChI=1S/C32H54O8/c1-4-5-18-32(2,3)28(40-31-15-9-11-20-38-31)17-16-25-24(13-7-6-12-23(33)21-29(35)36)26(34)22-27(25)39-30-14-8-10-19-37-30/h16-17,23-25,27-28,30-31,33H,4-15,18-22H2,1-3H3,(H,35,36)/t23?,24-,25-,27-,28-,30?,31?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid?
7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid has a molecular weight of 566.78 g/mol, XLogP of 6.18, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid is sourced from PubChem (CID 54482100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).