[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate

C22H38O3 — CID 11121673

IUPAC[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](O)[C@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@H]1CC[C@H]2C
InChIInChI=1S/C22H38O3/c1-13(2)17-8-9-22(5)11-19-14(3)6-7-18(19)16(12-25-15(4)23)10-20(24)21(17)22/h13-14,16-21,24H,6-12H2,1-5H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyMJUQGWKYUXFFTO-YXNKXFRKSA-N
MW350.54 g/mol
LogP4.67
Rot. Bonds3

About [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate

[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate (PubChem CID 11121673) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate
PubChem CID11121673
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](O)[C@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@H]1CC[C@H]2C
InChIInChI=1S/C22H38O3/c1-13(2)17-8-9-22(5)11-19-14(3)6-7-18(19)16(12-25-15(4)23)10-20(24)21(17)22/h13-14,16-21,24H,6-12H2,1-5H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1
InChIKeyMJUQGWKYUXFFTO-YXNKXFRKSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate?
The IUPAC name of [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate (CID 11121673) is [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate.
What is the SMILES notation for [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate?
The canonical SMILES for [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](O)[C@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@H]1CC[C@H]2C.
What is the InChIKey of [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate?
The InChIKey is MJUQGWKYUXFFTO-YXNKXFRKSA-N. The full InChI is InChI=1S/C22H38O3/c1-13(2)17-8-9-22(5)11-19-14(3)6-7-18(19)16(12-25-15(4)23)10-20(24)21(17)22/h13-14,16-21,24H,6-12H2,1-5H3/t14-,16+,17+,18+,19+,20+,21-,22-/m1/s1.
What are the key properties of [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate?
[(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate has a molecular weight of 350.54 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,7R,8R,10S,11S,12S)-10-hydroxy-1,4-dimethyl-12-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradecanyl]methyl acetate is sourced from PubChem (CID 11121673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).