(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione

C21H30O3 — CID 11724204

IUPAC(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione
SMILESCC1(C)C(=O)C[C@]2(C)[C@H]3CCC45CC4(CCC5=O)[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C21H30O3/c1-17(2)13-9-15(23)19(4)12(18(13,3)10-16(17)24)5-7-20-11-21(19,20)8-6-14(20)22/h12-13,15,23H,5-11H2,1-4H3/t12-,13+,15-,18-,19+,20?,21?/m1/s1
InChIKeyZJENTGXTPDIWMF-DQRMPUAMSA-N
MW330.47 g/mol
LogP3.53
Rot. Bonds

About (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione

(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione (PubChem CID 11724204) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione.

Molecular Properties

Compound Name(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione
PubChem CID11724204
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione
SMILESCC1(C)C(=O)C[C@]2(C)[C@H]3CCC45CC4(CCC5=O)[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C21H30O3/c1-17(2)13-9-15(23)19(4)12(18(13,3)10-16(17)24)5-7-20-11-21(19,20)8-6-14(20)22/h12-13,15,23H,5-11H2,1-4H3/t12-,13+,15-,18-,19+,20?,21?/m1/s1
InChIKeyZJENTGXTPDIWMF-DQRMPUAMSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione?
The IUPAC name of (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione (CID 11724204) is (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione.
What is the SMILES notation for (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione?
The canonical SMILES for (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione is CC1(C)C(=O)C[C@]2(C)[C@H]3CCC45CC4(CCC5=O)[C@]3(C)[C@H](O)C[C@@H]12.
What is the InChIKey of (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione?
The InChIKey is ZJENTGXTPDIWMF-DQRMPUAMSA-N. The full InChI is InChI=1S/C21H30O3/c1-17(2)13-9-15(23)19(4)12(18(13,3)10-16(17)24)5-7-20-11-21(19,20)8-6-14(20)22/h12-13,15,23H,5-11H2,1-4H3/t12-,13+,15-,18-,19+,20?,21?/m1/s1.
What are the key properties of (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione?
(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione has a molecular weight of 330.47 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione is sourced from PubChem (CID 11724204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).