[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

C17H24O5 — CID 102046093

IUPAC[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@](O)(CO)[C@]2(C)[C@@H]31
InChIInChI=1S/C17H24O5/c1-7(19)22-14-11-8(5-15(14,2)3)9-10-12(9)16(11,4)17(21,6-18)13(10)20/h8-12,14,18,21H,5-6H2,1-4H3/t8?,9-,10+,11+,12-,14-,16+,17+/m1/s1
InChIKeyKAWODFPKBVVPNX-PRFOYRJFSA-N
MW308.37 g/mol
LogP0.77
Rot. Bonds2

About [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate

[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (PubChem CID 102046093) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
PubChem CID102046093
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@](O)(CO)[C@]2(C)[C@@H]31
InChIInChI=1S/C17H24O5/c1-7(19)22-14-11-8(5-15(14,2)3)9-10-12(9)16(11,4)17(21,6-18)13(10)20/h8-12,14,18,21H,5-6H2,1-4H3/t8?,9-,10+,11+,12-,14-,16+,17+/m1/s1
InChIKeyKAWODFPKBVVPNX-PRFOYRJFSA-N
XLogP0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate with MolForge

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Related Compounds

[(1'R,3'S,4S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 49788464
[(2'S,3'R,4S,4'S,7'R,8'R,9'R)-2,2,7',10',10'-pentamethyl-5'-oxospiro[1,3-dioxolane-4,6'-tetracyclo[6.3.0.02,4.03,7]undecane]-9'-yl] acetate
CID 102046094

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The IUPAC name of [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate (CID 102046093) is [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate.
What is the SMILES notation for [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The canonical SMILES for [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate is CC(=O)O[C@@H]1[C@@H]2C(CC1(C)C)[C@@H]1[C@@H]3C(=O)[C@@](O)(CO)[C@]2(C)[C@@H]31.
What is the InChIKey of [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
The InChIKey is KAWODFPKBVVPNX-PRFOYRJFSA-N. The full InChI is InChI=1S/C17H24O5/c1-7(19)22-14-11-8(5-15(14,2)3)9-10-12(9)16(11,4)17(21,6-18)13(10)20/h8-12,14,18,21H,5-6H2,1-4H3/t8?,9-,10+,11+,12-,14-,16+,17+/m1/s1.
What are the key properties of [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate?
[(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate has a molecular weight of 308.37 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6S,7R,8R,9R)-6-hydroxy-6-(hydroxymethyl)-7,10,10-trimethyl-5-oxo-9-tetracyclo[6.3.0.02,4.03,7]undecanyl] acetate is sourced from PubChem (CID 102046093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).