methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate

C25H40O4 — CID 70907475

IUPACmethyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
SMILESCOC(=O)CCCC1CCC=C2C1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H40O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h10,18-19H,6-9,11-17H2,1-5H3/t18?,19-,23?,24-/m0/s1
InChIKeyATEUKPCGLHARPF-VLCKSCRJSA-N
MW404.59 g/mol
LogP5.65
Rot. Bonds4

About methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate

methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate (PubChem CID 70907475) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
PubChem CID70907475
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namemethyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
SMILESCOC(=O)CCCC1CCC=C2C1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H40O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h10,18-19H,6-9,11-17H2,1-5H3/t18?,19-,23?,24-/m0/s1
InChIKeyATEUKPCGLHARPF-VLCKSCRJSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate with MolForge

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Related Compounds

methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
CID 59301098
methyl 4-(2,2,3-trimethylcyclopentyl)butanoate
CID 102502301
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
CID 23239275
methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate
CID 102009736
(1R,4bR,10aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-1-ol
CID 58802221
methyl 4-[azetidin-3-yl(methyl)sulfamoyl]butanoate
CID 66185019
methyl 5-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145230510
methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178105451
methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
CID 23239270
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate?
The IUPAC name of methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate (CID 70907475) is methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate.
What is the SMILES notation for methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate?
The canonical SMILES for methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate is COC(=O)CCCC1CCC=C2C1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.
What is the InChIKey of methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate?
The InChIKey is ATEUKPCGLHARPF-VLCKSCRJSA-N. The full InChI is InChI=1S/C25H40O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h10,18-19H,6-9,11-17H2,1-5H3/t18?,19-,23?,24-/m0/s1.
What are the key properties of methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate?
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate has a molecular weight of 404.59 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate is sourced from PubChem (CID 70907475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).