methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate

C21H28O3 — CID 11121010

IUPACmethyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@@H]2C=C1
InChIInChI=1S/C21H28O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(18(15)20)7-6-14(12-17(21)22)19(23)24-5/h6-7,12-13,16H,8-11H2,1-5H3/t16-,20+,21+/m0/s1
InChIKeyKPASGYIMKRCAKX-ZLGUVYLKSA-N
MW328.45 g/mol
LogP4.39
Rot. Bonds2

About methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate

methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate (PubChem CID 11121010) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
PubChem CID11121010
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@@H]2C=C1
InChIInChI=1S/C21H28O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(18(15)20)7-6-14(12-17(21)22)19(23)24-5/h6-7,12-13,16H,8-11H2,1-5H3/t16-,20+,21+/m0/s1
InChIKeyKPASGYIMKRCAKX-ZLGUVYLKSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate with MolForge

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Related Compounds

(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 91112082
(5S,7aR)-4-(2-bromo-1-methoxyethyl)-7a-methyl-3-propan-2-ylspiro[2,4,6,7-tetrahydro-1H-indene-5,2'-cyclobutane]-1'-one
CID 134942349
1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
9-benzoyloxy-8-(benzoyloxymethyl)-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 85104690
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523
methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate
CID 170908435
methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate
CID 10450072

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The IUPAC name of methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate (CID 11121010) is methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The canonical SMILES for methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate is COC(=O)C1=CC(=O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@@H]2C=C1.
What is the InChIKey of methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The InChIKey is KPASGYIMKRCAKX-ZLGUVYLKSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(18(15)20)7-6-14(12-17(21)22)19(23)24-5/h6-7,12-13,16H,8-11H2,1-5H3/t16-,20+,21+/m0/s1.
What are the key properties of methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate is sourced from PubChem (CID 11121010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).