(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one

C20H36O4Si — CID 15309935

IUPAC(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H]1CC(=O)CCCC21OCCO1
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m0/s1
InChIKeyDIFCYYVYZWJDEX-LNLFQRSKSA-N
MW368.59 g/mol
LogP4.68
Rot. Bonds2

About (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one

(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one (PubChem CID 15309935) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one.

Molecular Properties

Compound Name(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
PubChem CID15309935
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Name(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H]1CC(=O)CCCC21OCCO1
InChIInChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m0/s1
InChIKeyDIFCYYVYZWJDEX-LNLFQRSKSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one with MolForge

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Related Compounds

(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
CID 102240430
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one?
The IUPAC name of (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one (CID 15309935) is (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one.
What is the SMILES notation for (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one?
The canonical SMILES for (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H]1CC(=O)CCCC21OCCO1.
What is the InChIKey of (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one?
The InChIKey is DIFCYYVYZWJDEX-LNLFQRSKSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-18(2,3)25(5,6)24-17-9-11-19(4)16(17)14-15(21)8-7-10-20(19)22-12-13-23-20/h16-17H,7-14H2,1-6H3/t16-,17-,19-/m0/s1.
What are the key properties of (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one?
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one has a molecular weight of 368.59 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one is sourced from PubChem (CID 15309935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).