(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one

C23H36O3 — CID 163071705

IUPAC(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
SMILESCC1(C)OC[C@]2(C[C@]34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]3CC[C@H]2C4)O1
InChIInChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1
InChIKeyCUMXMFWUFRFNQK-OWNZSMNJSA-N
MW360.54 g/mol
LogP5.12
Rot. Bonds

About (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one

(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one (PubChem CID 163071705) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one.

Molecular Properties

Compound Name(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
PubChem CID163071705
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
SMILESCC1(C)OC[C@]2(C[C@]34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]3CC[C@H]2C4)O1
InChIInChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1
InChIKeyCUMXMFWUFRFNQK-OWNZSMNJSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one?
The IUPAC name of (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one (CID 163071705) is (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one.
What is the SMILES notation for (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one?
The canonical SMILES for (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one is CC1(C)OC[C@]2(C[C@]34CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]3CC[C@H]2C4)O1.
What is the InChIKey of (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one?
The InChIKey is CUMXMFWUFRFNQK-OWNZSMNJSA-N. The full InChI is InChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1.
What are the key properties of (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one?
(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one has a molecular weight of 360.54 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one is sourced from PubChem (CID 163071705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).