methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

C29H45NO4 — CID 167093033

IUPACmethyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)[C@@H]1CC2[C@H](C)C(=O)[C@@]1(C)CC2(/C=C(\C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCC2)C1)C(=O)OC
InChIInChI=1S/C29H45NO4/c1-18(2)22-15-23-20(4)25(31)27(22,5)17-29(23,26(32)34-7)16-19(3)21-10-11-28(6,33)24(14-21)30-12-8-9-13-30/h16,20-24,33H,1,8-15,17H2,2-7H3/b19-16+/t20-,21-,22-,23?,24+,27-,28+,29?/m0/s1
InChIKeyVPMVEUJIOHRJLX-NFKXXXEISA-N
MW471.68 g/mol
LogP4.93
Rot. Bonds5

About methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 167093033) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID167093033
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Namemethyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)[C@@H]1CC2[C@H](C)C(=O)[C@@]1(C)CC2(/C=C(\C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCC2)C1)C(=O)OC
InChIInChI=1S/C29H45NO4/c1-18(2)22-15-23-20(4)25(31)27(22,5)17-29(23,26(32)34-7)16-19(3)21-10-11-28(6,33)24(14-21)30-12-8-9-13-30/h16,20-24,33H,1,8-15,17H2,2-7H3/b19-16+/t20-,21-,22-,23?,24+,27-,28+,29?/m0/s1
InChIKeyVPMVEUJIOHRJLX-NFKXXXEISA-N
XLogP4.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (CID 167093033) is methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is C=C(C)[C@@H]1CC2[C@H](C)C(=O)[C@@]1(C)CC2(/C=C(\C)[C@H]1CC[C@@](C)(O)[C@H](N2CCCC2)C1)C(=O)OC.
What is the InChIKey of methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is VPMVEUJIOHRJLX-NFKXXXEISA-N. The full InChI is InChI=1S/C29H45NO4/c1-18(2)22-15-23-20(4)25(31)27(22,5)17-29(23,26(32)34-7)16-19(3)21-10-11-28(6,33)24(14-21)30-12-8-9-13-30/h16,20-24,33H,1,8-15,17H2,2-7H3/b19-16+/t20-,21-,22-,23?,24+,27-,28+,29?/m0/s1.
What are the key properties of methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 471.68 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S,8S)-2-[(E)-2-[(1S,3R,4R)-4-hydroxy-4-methyl-3-pyrrolidin-1-ylcyclohexyl]prop-1-enyl]-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 167093033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).