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

C22H30O5 — CID 56926017

IUPACmethyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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(O)CC1
InChIInChI=1S/C22H30O5/c1-6-19(4)10-11-22(25)14(12-19)21(13-27-21)16(23)15-18(2,3)8-7-9-20(15,22)17(24)26-5/h6,12,15,25H,1,7-11,13H2,2-5H3/t15-,19-,20-,21?,22+/m0/s1
InChIKeyGKQYRCLWWVMCRU-SAFSJCAZSA-N
MW374.48 g/mol
LogP2.97
Rot. Bonds2

About methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate (PubChem CID 56926017) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate
PubChem CID56926017
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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(O)CC1
InChIInChI=1S/C22H30O5/c1-6-19(4)10-11-22(25)14(12-19)21(13-27-21)16(23)15-18(2,3)8-7-9-20(15,22)17(24)26-5/h6,12,15,25H,1,7-11,13H2,2-5H3/t15-,19-,20-,21?,22+/m0/s1
InChIKeyGKQYRCLWWVMCRU-SAFSJCAZSA-N
XLogP2.97
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-hydroxy-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-hydroxy-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-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate (CID 56926017) is methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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-hydroxy-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-hydroxy-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(O)CC1.
What is the InChIKey of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate?
The InChIKey is GKQYRCLWWVMCRU-SAFSJCAZSA-N. The full InChI is InChI=1S/C22H30O5/c1-6-19(4)10-11-22(25)14(12-19)21(13-27-21)16(23)15-18(2,3)8-7-9-20(15,22)17(24)26-5/h6,12,15,25H,1,7-11,13H2,2-5H3/t15-,19-,20-,21?,22+/m0/s1.
What are the key properties of methyl (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-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-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 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-hydroxy-1,1,7-trimethyl-10-oxospiro[2,3,4,5,6,10a-hexahydrophenanthrene-9,2'-oxirane]-4a-carboxylate is sourced from PubChem (CID 56926017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).