(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one

C15H20O3 — CID 162928346

IUPAC(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one
SMILESC[C@H]1[C@@H]2CC[C@](C)(O)[C@H]3CC=C4C(=O)O[C@@H]1[C@H]4[C@@H]23
InChIInChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m0/s1
InChIKeyFPWZOYNGIYQUAS-PASNYMCCSA-N
MW248.32 g/mol
LogP1.90
Rot. Bonds

About (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one

(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one (PubChem CID 162928346) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one.

Molecular Properties

Compound Name(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one
PubChem CID162928346
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one
SMILESC[C@H]1[C@@H]2CC[C@](C)(O)[C@H]3CC=C4C(=O)O[C@@H]1[C@H]4[C@@H]23
InChIInChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m0/s1
InChIKeyFPWZOYNGIYQUAS-PASNYMCCSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one?
The IUPAC name of (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one (CID 162928346) is (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one.
What is the SMILES notation for (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one?
The canonical SMILES for (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one is C[C@H]1[C@@H]2CC[C@](C)(O)[C@H]3CC=C4C(=O)O[C@@H]1[C@H]4[C@@H]23.
What is the InChIKey of (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one?
The InChIKey is FPWZOYNGIYQUAS-PASNYMCCSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m0/s1.
What are the key properties of (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one?
(1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one has a molecular weight of 248.32 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,11R,12R,13S,14S)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one is sourced from PubChem (CID 162928346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).