(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one

C14H20O4 — CID 10015087

IUPAC(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one
SMILESC[C@H]1CC2(OCCO2)[C@H]2CCC[C@@H]3OC(=O)[C@H]1[C@@H]32
InChIInChI=1S/C14H20O4/c1-8-7-14(16-5-6-17-14)9-3-2-4-10-12(9)11(8)13(15)18-10/h8-12H,2-7H2,1H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyCQTGGUUEBIBGFC-KKJSVHSVSA-N
MW252.31 g/mol
LogP1.73
Rot. Bonds

About (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one

(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one (PubChem CID 10015087) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one.

Molecular Properties

Compound Name(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one
PubChem CID10015087
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one
SMILESC[C@H]1CC2(OCCO2)[C@H]2CCC[C@@H]3OC(=O)[C@H]1[C@@H]32
InChIInChI=1S/C14H20O4/c1-8-7-14(16-5-6-17-14)9-3-2-4-10-12(9)11(8)13(15)18-10/h8-12H,2-7H2,1H3/t8-,9-,10-,11+,12+/m0/s1
InChIKeyCQTGGUUEBIBGFC-KKJSVHSVSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one with MolForge

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Related Compounds

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CID 46883183
CID 46883183
Dispiro[furan-3(2H),2'(5'H)-furan-5',6''-[6H]naphtho[1,8-bc]furan]-2'',5(2''aH,4H)-dione, 5''a-[(acetyloxy)methyl]decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)-
CID 101592487
CID 163014799
CID 163014799
(1R,4S,8S,9R,10R,12R)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione
CID 46883095
(1S,4R,8R,9S,10S,12S)-4,8,10-trimethylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,5'-oxolane]-2',3-dione
CID 162896480
CID 162984525
CID 162984525
CID 162984526
CID 162984526
methyl (1R,2R,4S,9S,10R,13R,14R,17S)-2-acetyloxy-17-methoxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 162991214
CID 163014800
CID 163014800
3-Acetoxy-7,15-oxido-16-oxaandrostan-17-one
CID 134841
(1S,5R,9R,12S)-3,3,12-trimethylspiro[2,4,11-trioxatetracyclo[7.5.2.01,5.012,16]hexadecane-15,1'-cyclopropane]-10-one
CID 10357814

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one?
The IUPAC name of (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one (CID 10015087) is (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one.
What is the SMILES notation for (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one?
The canonical SMILES for (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one is C[C@H]1CC2(OCCO2)[C@H]2CCC[C@@H]3OC(=O)[C@H]1[C@@H]32.
What is the InChIKey of (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one?
The InChIKey is CQTGGUUEBIBGFC-KKJSVHSVSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-7-14(16-5-6-17-14)9-3-2-4-10-12(9)11(8)13(15)18-10/h8-12H,2-7H2,1H3/t8-,9-,10-,11+,12+/m0/s1.
What are the key properties of (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one?
(1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one has a molecular weight of 252.31 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R,5'S,8'S,12'S)-5'-methylspiro[1,3-dioxolane-2,7'-2-oxatricyclo[6.3.1.04,12]dodecane]-3'-one is sourced from PubChem (CID 10015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).