methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate

C19H28O2 — CID 11543809

IUPACmethyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C19H28O2/c1-14-6-5-7-15(2)10-12-19(3)13-11-16(18(20)21-4)17(19)9-8-14/h6,10-11,17H,5,7-9,12-13H2,1-4H3/b14-6+,15-10+/t17-,19-/m1/s1
InChIKeyCMCJSUYAUXZEGP-ZSJFPXLKSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds1

About methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate

methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate (PubChem CID 11543809) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate
PubChem CID11543809
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namemethyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C19H28O2/c1-14-6-5-7-15(2)10-12-19(3)13-11-16(18(20)21-4)17(19)9-8-14/h6,10-11,17H,5,7-9,12-13H2,1-4H3/b14-6+,15-10+/t17-,19-/m1/s1
InChIKeyCMCJSUYAUXZEGP-ZSJFPXLKSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate?
The IUPAC name of methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate (CID 11543809) is methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate.
What is the SMILES notation for methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate?
The canonical SMILES for methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate is COC(=O)C1=CC[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate?
The InChIKey is CMCJSUYAUXZEGP-ZSJFPXLKSA-N. The full InChI is InChI=1S/C19H28O2/c1-14-6-5-7-15(2)10-12-19(3)13-11-16(18(20)21-4)17(19)9-8-14/h6,10-11,17H,5,7-9,12-13H2,1-4H3/b14-6+,15-10+/t17-,19-/m1/s1.
What are the key properties of methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate?
methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate is sourced from PubChem (CID 11543809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).