methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate

C33H56O6 — CID 54529851

IUPACmethyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H56O6/c1-5-6-23-33(2,3)29(39-32-18-12-14-25-37-32)22-20-27-26(15-9-7-8-10-16-30(34)35-4)19-21-28(27)38-31-17-11-13-24-36-31/h19-20,22,27-29,31-32H,5-18,21,23-25H2,1-4H3/t27-,28-,29-,31?,32?/m1/s1
InChIKeyYVSLLLTVCBFFEZ-ZIQMFUFLSA-N
MW548.81 g/mol
LogP8.04
Rot. Bonds17

About methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate

methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate (PubChem CID 54529851) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
PubChem CID54529851
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Namemethyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
SMILESCCCCC(C)(C)[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H56O6/c1-5-6-23-33(2,3)29(39-32-18-12-14-25-37-32)22-20-27-26(15-9-7-8-10-16-30(34)35-4)19-21-28(27)38-31-17-11-13-24-36-31/h19-20,22,27-29,31-32H,5-18,21,23-25H2,1-4H3/t27-,28-,29-,31?,32?/m1/s1
InChIKeyYVSLLLTVCBFFEZ-ZIQMFUFLSA-N
XLogP8.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The IUPAC name of methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate (CID 54529851) is methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate is CCCCC(C)(C)[C@@H](C=C[C@@H]1C(CCCCCCC(=O)OC)=CC[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
The InChIKey is YVSLLLTVCBFFEZ-ZIQMFUFLSA-N. The full InChI is InChI=1S/C33H56O6/c1-5-6-23-33(2,3)29(39-32-18-12-14-25-37-32)22-20-27-26(15-9-7-8-10-16-30(34)35-4)19-21-28(27)38-31-17-11-13-24-36-31/h19-20,22,27-29,31-32H,5-18,21,23-25H2,1-4H3/t27-,28-,29-,31?,32?/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate?
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate has a molecular weight of 548.81 g/mol, XLogP of 8.04, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate is sourced from PubChem (CID 54529851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).