(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one

C15H22O3 — CID 162997790

IUPAC(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC1=CC(=O)[C@@]23[C@H](C)CC[C@@H]2C(C)(C)[C@]1(O)[C@H]3O
InChIInChI=1S/C15H22O3/c1-8-5-6-10-13(3,4)15(18)9(2)7-11(16)14(8,10)12(15)17/h7-8,10,12,17-18H,5-6H2,1-4H3/t8-,10-,12+,14-,15-/m1/s1
InChIKeyVKIYGVWPSWPZCK-YIMSWKSESA-N
MW250.34 g/mol
LogP1.68
Rot. Bonds

About (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one

(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 162997790) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID162997790
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC1=CC(=O)[C@@]23[C@H](C)CC[C@@H]2C(C)(C)[C@]1(O)[C@H]3O
InChIInChI=1S/C15H22O3/c1-8-5-6-10-13(3,4)15(18)9(2)7-11(16)14(8,10)12(15)17/h7-8,10,12,17-18H,5-6H2,1-4H3/t8-,10-,12+,14-,15-/m1/s1
InChIKeyVKIYGVWPSWPZCK-YIMSWKSESA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one (CID 162997790) is (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one is CC1=CC(=O)[C@@]23[C@H](C)CC[C@@H]2C(C)(C)[C@]1(O)[C@H]3O.
What is the InChIKey of (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is VKIYGVWPSWPZCK-YIMSWKSESA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-6-10-13(3,4)15(18)9(2)7-11(16)14(8,10)12(15)17/h7-8,10,12,17-18H,5-6H2,1-4H3/t8-,10-,12+,14-,15-/m1/s1.
What are the key properties of (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one?
(1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 250.34 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S,11S)-7,11-dihydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 162997790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).