(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one

C13H18O4 — CID 53355432

IUPAC(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
SMILESO=C1CC[C@H]2C[C@@H]3O[C@@H]3CCC3(OCCO3)[C@H]12
InChIInChI=1S/C13H18O4/c14-9-2-1-8-7-11-10(17-11)3-4-13(12(8)9)15-5-6-16-13/h8,10-12H,1-7H2/t8-,10+,11-,12-/m0/s1
InChIKeyONADEDHEEZQATC-IELRGYKMSA-N
MW238.28 g/mol
LogP1.28
Rot. Bonds

About (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one

(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one (PubChem CID 53355432) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one.

Molecular Properties

Compound Name(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
PubChem CID53355432
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one
SMILESO=C1CC[C@H]2C[C@@H]3O[C@@H]3CCC3(OCCO3)[C@H]12
InChIInChI=1S/C13H18O4/c14-9-2-1-8-7-11-10(17-11)3-4-13(12(8)9)15-5-6-16-13/h8,10-12H,1-7H2/t8-,10+,11-,12-/m0/s1
InChIKeyONADEDHEEZQATC-IELRGYKMSA-N
XLogP1.28
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-one
CID 175795702
spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
CID 13062431
1,12,12-trimethyltricyclo[8.2.0.04,6]dodecan-9-one
CID 140738374
(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
CID 10490127
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
5'-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[7-oxabicyclo[4.1.0]heptane-3,2'-oxane]
CID 154980483
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
CID 10088265
(4'aS,9'aR)-spiro[1,3-dioxolane-2,5'-3,4,4a,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]-2'-one
CID 101104826
(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
CID 11310383

Frequently Asked Questions

What is the IUPAC name of (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one?
The IUPAC name of (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one (CID 53355432) is (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one.
What is the SMILES notation for (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one?
The canonical SMILES for (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one is O=C1CC[C@H]2C[C@@H]3O[C@@H]3CCC3(OCCO3)[C@H]12.
What is the InChIKey of (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one?
The InChIKey is ONADEDHEEZQATC-IELRGYKMSA-N. The full InChI is InChI=1S/C13H18O4/c14-9-2-1-8-7-11-10(17-11)3-4-13(12(8)9)15-5-6-16-13/h8,10-12H,1-7H2/t8-,10+,11-,12-/m0/s1.
What are the key properties of (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one?
(1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one has a molecular weight of 238.28 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'S,5'R,9'S)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[7.3.0.03,5]dodecane]-10'-one is sourced from PubChem (CID 53355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).