methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

C25H38O7 — CID 134916516

IUPACmethyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)C(C(=O)OC)C2)OCCO4
InChIInChI=1S/C25H38O7/c1-5-29-10-11-30-16-24-7-6-19-17(2)25(31-12-13-32-25)9-8-23(19,3)21(24)14-20(26)18(15-24)22(27)28-4/h6,17-18,21H,5,7-16H2,1-4H3/t17-,18?,21?,23-,24?/m0/s1
InChIKeyJQDRYKNPWYGPBM-APVHVDEQSA-N
MW450.57 g/mol
LogP3.30
Rot. Bonds7

About methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate

methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (PubChem CID 134916516) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
PubChem CID134916516
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namemethyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
SMILESCCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)C(C(=O)OC)C2)OCCO4
InChIInChI=1S/C25H38O7/c1-5-29-10-11-30-16-24-7-6-19-17(2)25(31-12-13-32-25)9-8-23(19,3)21(24)14-20(26)18(15-24)22(27)28-4/h6,17-18,21H,5,7-16H2,1-4H3/t17-,18?,21?,23-,24?/m0/s1
InChIKeyJQDRYKNPWYGPBM-APVHVDEQSA-N
XLogP3.30
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate with MolForge

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Related Compounds

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CID 118298660
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
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methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate
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tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
N-(3,3-dimethylcyclopentyl)-4-ethoxybutanamide
CID 115881736
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
methyl (3R)-5,5-dimethyl-4-oxooxolane-3-carboxylate
CID 124563040
ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
CID 170096989

Frequently Asked Questions

What is the IUPAC name of methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The IUPAC name of methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate (CID 134916516) is methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate.
What is the SMILES notation for methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The canonical SMILES for methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is CCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)C(C(=O)OC)C2)OCCO4.
What is the InChIKey of methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
The InChIKey is JQDRYKNPWYGPBM-APVHVDEQSA-N. The full InChI is InChI=1S/C25H38O7/c1-5-29-10-11-30-16-24-7-6-19-17(2)25(31-12-13-32-25)9-8-23(19,3)21(24)14-20(26)18(15-24)22(27)28-4/h6,17-18,21H,5,7-16H2,1-4H3/t17-,18?,21?,23-,24?/m0/s1.
What are the key properties of methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate?
methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate has a molecular weight of 450.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethyl-3-oxospiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate is sourced from PubChem (CID 134916516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).