methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

C21H28O5 — CID 88927889

IUPACmethyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C2C3=C(CCC2[C@@H]1CC=O)CC1(CC3)OCCO1
InChIInChI=1S/C21H28O5/c1-20(19(23)24-2)8-5-16-15-6-9-21(25-11-12-26-21)13-14(15)3-4-17(16)18(20)7-10-22/h5,10,17-18H,3-4,6-9,11-13H2,1-2H3/t17?,18-,20-/m0/s1
InChIKeyFULZWTGADCEURV-WSTRIDTPSA-N
MW360.45 g/mol
LogP3.33
Rot. Bonds3

About methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (PubChem CID 88927889) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
PubChem CID88927889
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=C2C3=C(CCC2[C@@H]1CC=O)CC1(CC3)OCCO1
InChIInChI=1S/C21H28O5/c1-20(19(23)24-2)8-5-16-15-6-9-21(25-11-12-26-21)13-14(15)3-4-17(16)18(20)7-10-22/h5,10,17-18H,3-4,6-9,11-13H2,1-2H3/t17?,18-,20-/m0/s1
InChIKeyFULZWTGADCEURV-WSTRIDTPSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The IUPAC name of methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (CID 88927889) is methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is COC(=O)[C@@]1(C)CC=C2C3=C(CCC2[C@@H]1CC=O)CC1(CC3)OCCO1.
What is the InChIKey of methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The InChIKey is FULZWTGADCEURV-WSTRIDTPSA-N. The full InChI is InChI=1S/C21H28O5/c1-20(19(23)24-2)8-5-16-15-6-9-21(25-11-12-26-21)13-14(15)3-4-17(16)18(20)7-10-22/h5,10,17-18H,3-4,6-9,11-13H2,1-2H3/t17?,18-,20-/m0/s1.
What are the key properties of methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is sourced from PubChem (CID 88927889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).