methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate

C23H32O5 — CID 56926016

IUPACmethyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
SMILESC=C[C@]1(C)C=C2C3(CO3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C(=O)OC)[C@@]2(OC)CC1
InChIInChI=1S/C23H32O5/c1-7-20(4)11-12-23(27-6)15(13-20)22(14-28-22)17(24)16-19(2,3)9-8-10-21(16,23)18(25)26-5/h7,13,16H,1,8-12,14H2,2-6H3/t16-,20-,21-,22?,23+/m0/s1
InChIKeyUQIIGTSKSJJGMM-NNKRHVSFSA-N
MW388.50 g/mol
LogP3.62
Rot. Bonds3

About methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate

methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate (PubChem CID 56926016) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
PubChem CID56926016
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
SMILESC=C[C@]1(C)C=C2C3(CO3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C(=O)OC)[C@@]2(OC)CC1
InChIInChI=1S/C23H32O5/c1-7-20(4)11-12-23(27-6)15(13-20)22(14-28-22)17(24)16-19(2,3)9-8-10-21(16,23)18(25)26-5/h7,13,16H,1,8-12,14H2,2-6H3/t16-,20-,21-,22?,23+/m0/s1
InChIKeyUQIIGTSKSJJGMM-NNKRHVSFSA-N
XLogP3.62
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate?
The IUPAC name of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate (CID 56926016) is methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate.
What is the SMILES notation for methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate?
The canonical SMILES for methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate is C=C[C@]1(C)C=C2C3(CO3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C(=O)OC)[C@@]2(OC)CC1.
What is the InChIKey of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate?
The InChIKey is UQIIGTSKSJJGMM-NNKRHVSFSA-N. The full InChI is InChI=1S/C23H32O5/c1-7-20(4)11-12-23(27-6)15(13-20)22(14-28-22)17(24)16-19(2,3)9-8-10-21(16,23)18(25)26-5/h7,13,16H,1,8-12,14H2,2-6H3/t16-,20-,21-,22?,23+/m0/s1.
What are the key properties of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate?
methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-methoxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate is sourced from PubChem (CID 56926016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).