cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C23H32O7 — CID 6442754

IUPACcis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C[C@H](OC)[C@H](O)CC1=C(C)C(OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C23H32O7/c1-8-18(28-6)17(25)10-14-13(3)19(11-16(14)24)30-22(27)20-15(23(20,4)5)9-12(2)21(26)29-7/h8-9,15,17-20,25H,1,10-11H2,2-7H3/b12-9+/t15-,17-,18+,19?,20+/m1/s1
InChIKeyPBEGFEZPDVLLBH-APSRRMGJSA-N
MW420.50 g/mol
LogP2.53
Rot. Bonds9

About cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 6442754) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID6442754
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Namecis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C[C@H](OC)[C@H](O)CC1=C(C)C(OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C23H32O7/c1-8-18(28-6)17(25)10-14-13(3)19(11-16(14)24)30-22(27)20-15(23(20,4)5)9-12(2)21(26)29-7/h8-9,15,17-20,25H,1,10-11H2,2-7H3/b12-9+/t15-,17-,18+,19?,20+/m1/s1
InChIKeyPBEGFEZPDVLLBH-APSRRMGJSA-N
XLogP2.53
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 6442754) is cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=C[C@H](OC)[C@H](O)CC1=C(C)C(OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.
What is the InChIKey of cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PBEGFEZPDVLLBH-APSRRMGJSA-N. The full InChI is InChI=1S/C23H32O7/c1-8-18(28-6)17(25)10-14-13(3)19(11-16(14)24)30-22(27)20-15(23(20,4)5)9-12(2)21(26)29-7/h8-9,15,17-20,25H,1,10-11H2,2-7H3/b12-9+/t15-,17-,18+,19?,20+/m1/s1.
What are the key properties of cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[3-[(2R,3S)-2-hydroxy-3-methoxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 6442754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).