3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde

C22H32O4 — CID 567544

IUPAC3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde
SMILESCOC1CCC2(C=O)C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1
InChIInChI=1S/C22H32O4/c1-20-8-6-19-17(18(20)7-10-22(20)25-11-12-26-22)4-3-15-13-16(24-2)5-9-21(15,19)14-23/h3,14,16-19H,4-13H2,1-2H3
InChIKeySWSCEGVKBIEYBI-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.89
Rot. Bonds2

About 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde

3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde (PubChem CID 567544) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde
PubChem CID567544
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde
SMILESCOC1CCC2(C=O)C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1
InChIInChI=1S/C22H32O4/c1-20-8-6-19-17(18(20)7-10-22(20)25-11-12-26-22)4-3-15-13-16(24-2)5-9-21(15,19)14-23/h3,14,16-19H,4-13H2,1-2H3
InChIKeySWSCEGVKBIEYBI-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 59475285
(3S,7R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 10872159
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10362853
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
CID 54514194
CID 54514194

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde?
The IUPAC name of 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde (CID 567544) is 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde.
What is the SMILES notation for 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde?
The canonical SMILES for 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde is COC1CCC2(C=O)C(=CCC3C2CCC2(C)C3CCC23OCCO3)C1.
What is the InChIKey of 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde?
The InChIKey is SWSCEGVKBIEYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-20-8-6-19-17(18(20)7-10-22(20)25-11-12-26-22)4-3-15-13-16(24-2)5-9-21(15,19)14-23/h3,14,16-19H,4-13H2,1-2H3.
What are the key properties of 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde?
3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde has a molecular weight of 360.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-10-carbaldehyde is sourced from PubChem (CID 567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).