cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate

C21H26O4 — CID 57192306

IUPACcis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C3CCOC3=O)C2(C)C)CC1=C
InChIInChI=1S/C21H26O4/c1-6-7-15-12(2)10-17(13(15)3)25-20(23)18-16(21(18,4)5)11-14-8-9-24-19(14)22/h6,11,16-18H,1-2,7-10H2,3-5H3/t16-,17?,18+/m1/s1
InChIKeyJNWLZGGVPNPBSF-BLAYRMRBSA-N
MW342.44 g/mol
LogP3.90
Rot. Bonds5

About cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate

cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate (PubChem CID 57192306) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate
PubChem CID57192306
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namecis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C3CCOC3=O)C2(C)C)CC1=C
InChIInChI=1S/C21H26O4/c1-6-7-15-12(2)10-17(13(15)3)25-20(23)18-16(21(18,4)5)11-14-8-9-24-19(14)22/h6,11,16-18H,1-2,7-10H2,3-5H3/t16-,17?,18+/m1/s1
InChIKeyJNWLZGGVPNPBSF-BLAYRMRBSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate (CID 57192306) is cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C3CCOC3=O)C2(C)C)CC1=C.
What is the InChIKey of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
The InChIKey is JNWLZGGVPNPBSF-BLAYRMRBSA-N. The full InChI is InChI=1S/C21H26O4/c1-6-7-15-12(2)10-17(13(15)3)25-20(23)18-16(21(18,4)5)11-14-8-9-24-19(14)22/h6,11,16-18H,1-2,7-10H2,3-5H3/t16-,17?,18+/m1/s1.
What are the key properties of cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate?
cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).