(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

C15H20O3 — CID 163104439

IUPAC(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O3/c1-14(2)8-3-4-9-12(16)18-13(17)10-5-6-11(14)15(9,10)7-8/h4,8,10-11,13,17H,3,5-7H2,1-2H3/t8-,10+,11+,13-,15-/m1/s1
InChIKeyIKHDDOCXVPLQIO-HTQYSMPGSA-N
MW248.32 g/mol
LogP2.25
Rot. Bonds

About (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (PubChem CID 163104439) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.

Molecular Properties

Compound Name(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
PubChem CID163104439
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O3/c1-14(2)8-3-4-9-12(16)18-13(17)10-5-6-11(14)15(9,10)7-8/h4,8,10-11,13,17H,3,5-7H2,1-2H3/t8-,10+,11+,13-,15-/m1/s1
InChIKeyIKHDDOCXVPLQIO-HTQYSMPGSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one with MolForge

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Related Compounds

(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162951202
[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
CID 163038761
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162865711
(1R,8R,10R,11S,12R)-10-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162893978
(1R,8R,11R,12S,14R)-14-methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid
CID 162924319
(1R,8S,11R,12S,14R)-14-methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid
CID 162924320
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
CID 163106731
7-Hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 14081882
14,14-Dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 14166754
14,14-Dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
CID 14166766
(1R,8S,11R,12S,14S)-14-methyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 132595734
(1R,2S,8S,11S,12S)-14,14-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 132595735

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The IUPAC name of (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (CID 163104439) is (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.
What is the SMILES notation for (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The canonical SMILES for (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is CC1(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]4CC[C@@H]1[C@]34C2.
What is the InChIKey of (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The InChIKey is IKHDDOCXVPLQIO-HTQYSMPGSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)8-3-4-9-12(16)18-13(17)10-5-6-11(14)15(9,10)7-8/h4,8,10-11,13,17H,3,5-7H2,1-2H3/t8-,10+,11+,13-,15-/m1/s1.
What are the key properties of (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is sourced from PubChem (CID 163104439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).