methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

C29H48O5 — CID 57159306

IUPACmethyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)C=C[C@H](OC1CCCCO1)[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C29H48O5/c1-6-7-18-29(3,4)19-17-25(34-27-16-12-13-20-33-27)28-22(2)21-24(30)23(28)14-10-8-9-11-15-26(31)32-5/h8,10,17,19,22-23,25,27-28H,6-7,9,11-16,18,20-21H2,1-5H3/t22-,23+,25+,27?,28+/m1/s1
InChIKeyLQTCTDIWCGEVRX-PTKFCUARSA-N
MW476.70 g/mol
LogP6.80
Rot. Bonds14

About methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 57159306) has the molecular formula C29H48O5 and a molecular weight of 476.70 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID57159306
Molecular FormulaC29H48O5
Molecular Weight476.70 g/mol
Exact Mass476.35
IUPAC Namemethyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCC(C)(C)C=C[C@H](OC1CCCCO1)[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C29H48O5/c1-6-7-18-29(3,4)19-17-25(34-27-16-12-13-20-33-27)28-22(2)21-24(30)23(28)14-10-8-9-11-15-26(31)32-5/h8,10,17,19,22-23,25,27-28H,6-7,9,11-16,18,20-21H2,1-5H3/t22-,23+,25+,27?,28+/m1/s1
InChIKeyLQTCTDIWCGEVRX-PTKFCUARSA-N
XLogP6.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 57159306) is methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CCCCC(C)(C)C=C[C@H](OC1CCCCO1)[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is LQTCTDIWCGEVRX-PTKFCUARSA-N. The full InChI is InChI=1S/C29H48O5/c1-6-7-18-29(3,4)19-17-25(34-27-16-12-13-20-33-27)28-22(2)21-24(30)23(28)14-10-8-9-11-15-26(31)32-5/h8,10,17,19,22-23,25,27-28H,6-7,9,11-16,18,20-21H2,1-5H3/t22-,23+,25+,27?,28+/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 476.70 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-2-[(1S)-4,4-dimethyl-1-(oxan-2-yloxy)oct-2-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 57159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).