methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate

C18H24O4 — CID 11278119

IUPACmethyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate
SMILESCOC(=O)[C@]12C=C[C@H](OC(C)=O)C[C@H]1C1=CCC[C@]1(C)CC2
InChIInChI=1S/C18H24O4/c1-12(19)22-13-6-8-18(16(20)21-3)10-9-17(2)7-4-5-14(17)15(18)11-13/h5-6,8,13,15H,4,7,9-11H2,1-3H3/t13-,15-,17+,18-/m0/s1
InChIKeyFJARDXINNWLBDM-PLYYQAHHSA-N
MW304.39 g/mol
LogP3.17
Rot. Bonds2

About methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate

methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate (PubChem CID 11278119) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate
PubChem CID11278119
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate
SMILESCOC(=O)[C@]12C=C[C@H](OC(C)=O)C[C@H]1C1=CCC[C@]1(C)CC2
InChIInChI=1S/C18H24O4/c1-12(19)22-13-6-8-18(16(20)21-3)10-9-17(2)7-4-5-14(17)15(18)11-13/h5-6,8,13,15H,4,7,9-11H2,1-3H3/t13-,15-,17+,18-/m0/s1
InChIKeyFJARDXINNWLBDM-PLYYQAHHSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate?
The IUPAC name of methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate (CID 11278119) is methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate?
The canonical SMILES for methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate is COC(=O)[C@]12C=C[C@H](OC(C)=O)C[C@H]1C1=CCC[C@]1(C)CC2.
What is the InChIKey of methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate?
The InChIKey is FJARDXINNWLBDM-PLYYQAHHSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(19)22-13-6-8-18(16(20)21-3)10-9-17(2)7-4-5-14(17)15(18)11-13/h5-6,8,13,15H,4,7,9-11H2,1-3H3/t13-,15-,17+,18-/m0/s1.
What are the key properties of methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate?
methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,8R,9aS)-8-acetyloxy-3a-methyl-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-5a-carboxylate is sourced from PubChem (CID 11278119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).