(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one

C21H32O4 — CID 58356490

IUPAC(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
SMILESC[C@]12CCOC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H32O4/c1-19-9-10-23-18(22)13-14(19)3-4-15-16(19)5-7-20(2)17(15)6-8-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3/t14-,15+,16-,17-,19-,20-/m0/s1
InChIKeyXAENQLNSOAJPMK-KCMORZRYSA-N
MW348.48 g/mol
LogP3.93
Rot. Bonds

About (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one

(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one (PubChem CID 58356490) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one.

Molecular Properties

Compound Name(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
PubChem CID58356490
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
SMILESC[C@]12CCOC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H32O4/c1-19-9-10-23-18(22)13-14(19)3-4-15-16(19)5-7-20(2)17(15)6-8-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3/t14-,15+,16-,17-,19-,20-/m0/s1
InChIKeyXAENQLNSOAJPMK-KCMORZRYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one?
The IUPAC name of (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one (CID 58356490) is (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one.
What is the SMILES notation for (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one?
The canonical SMILES for (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one is C[C@]12CCOC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one?
The InChIKey is XAENQLNSOAJPMK-KCMORZRYSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-9-10-23-18(22)13-14(19)3-4-15-16(19)5-7-20(2)17(15)6-8-21(20)24-11-12-25-21/h14-17H,3-13H2,1-2H3/t14-,15+,16-,17-,19-,20-/m0/s1.
What are the key properties of (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one?
(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one has a molecular weight of 348.48 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one is sourced from PubChem (CID 58356490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).