methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate

C21H28O4 — CID 139054686

IUPACmethyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate
SMILESC=C1CCC(=O)/C=C/[C@@]2(C(=O)OC)C(=O)CC[C@@H]2CC/C=C(\C)CC1
InChIInChI=1S/C21H28O4/c1-15-5-4-6-17-10-12-19(23)21(17,20(24)25-3)14-13-18(22)11-9-16(2)8-7-15/h5,13-14,17H,2,4,6-12H2,1,3H3/b14-13+,15-5+/t17-,21-/m0/s1
InChIKeyDAPXJXVEBFLIED-CRMSOQFZSA-N
MW344.45 g/mol
LogP4.11
Rot. Bonds1

About methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate

methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate (PubChem CID 139054686) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate
PubChem CID139054686
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate
SMILESC=C1CCC(=O)/C=C/[C@@]2(C(=O)OC)C(=O)CC[C@@H]2CC/C=C(\C)CC1
InChIInChI=1S/C21H28O4/c1-15-5-4-6-17-10-12-19(23)21(17,20(24)25-3)14-13-18(22)11-9-16(2)8-7-15/h5,13-14,17H,2,4,6-12H2,1,3H3/b14-13+,15-5+/t17-,21-/m0/s1
InChIKeyDAPXJXVEBFLIED-CRMSOQFZSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate?
The IUPAC name of methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate (CID 139054686) is methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate?
The canonical SMILES for methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate is C=C1CCC(=O)/C=C/[C@@]2(C(=O)OC)C(=O)CC[C@@H]2CC/C=C(\C)CC1.
What is the InChIKey of methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate?
The InChIKey is DAPXJXVEBFLIED-CRMSOQFZSA-N. The full InChI is InChI=1S/C21H28O4/c1-15-5-4-6-17-10-12-19(23)21(17,20(24)25-3)14-13-18(22)11-9-16(2)8-7-15/h5,13-14,17H,2,4,6-12H2,1,3H3/b14-13+,15-5+/t17-,21-/m0/s1.
What are the key properties of methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate?
methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4E,12E,15aS)-12-methyl-9-methylidene-3,6-dioxo-2,7,8,10,11,14,15,15a-octahydro-1H-cyclopenta[14]annulene-3a-carboxylate is sourced from PubChem (CID 139054686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).