(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one

C15H24O3 — CID 53259521

IUPAC(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)[C@@]12CC(=O)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C15H24O3/c1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17/h8-10,12-13,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14+,15-/m1/s1
InChIKeyBTRQNXZVTCELPJ-FWIBHREDSA-N
MW252.35 g/mol
LogP2.17
Rot. Bonds1

About (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one

(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one (PubChem CID 53259521) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID53259521
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)[C@@]12CC(=O)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C15H24O3/c1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17/h8-10,12-13,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14+,15-/m1/s1
InChIKeyBTRQNXZVTCELPJ-FWIBHREDSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one with MolForge

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Launch Full Analysis

Related Compounds

7-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 75994701
ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
CID 46849621
1-[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone
CID 46849784
1-[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl]ethanone
CID 139114455
7-Hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 118301986
7-Hydroxy-1,5,5-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 124098959
7-Hydroxy-1,5-dimethyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 129213484
5-Ethyl-7-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 134467041
(1S)-7-hydroxy-1,5-dimethyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 134467069
(1S,8R)-5-ethyl-7-hydroxy-1-methyl-8-phosphanyl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 134475153
(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 164983071
1,5-Ditert-butyl-2,3,4-trihydroxy-8-oxabicyclo[3.2.1]octan-6-one
CID 167420312

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The IUPAC name of (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one (CID 53259521) is (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one.
What is the SMILES notation for (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The canonical SMILES for (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one is CC(C)[C@@]12CC(=O)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O.
What is the InChIKey of (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The InChIKey is BTRQNXZVTCELPJ-FWIBHREDSA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17/h8-10,12-13,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
(1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one has a molecular weight of 252.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S,8R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one is sourced from PubChem (CID 53259521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).