(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

C15H22O5 — CID 14356591

IUPAC(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)O[C@@]32[C@H]1C[C@H]4O
InChIInChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14-,15+/m1/s1
InChIKeyNTBCVGIABGYJEM-ZPOPJUNVSA-N
MW282.34 g/mol
LogP1.43
Rot. Bonds

About (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one

(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (PubChem CID 14356591) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
PubChem CID14356591
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)O[C@@]32[C@H]1C[C@H]4O
InChIInChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14-,15+/m1/s1
InChIKeyNTBCVGIABGYJEM-ZPOPJUNVSA-N
XLogP1.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The IUPAC name of (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one (CID 14356591) is (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one.
What is the SMILES notation for (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The canonical SMILES for (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)O[C@@]32[C@H]1C[C@H]4O.
What is the InChIKey of (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
The InChIKey is NTBCVGIABGYJEM-ZPOPJUNVSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14-,15+/m1/s1.
What are the key properties of (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one?
(1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one has a molecular weight of 282.34 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,8S,9R,12S,13R)-2-hydroxy-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one is sourced from PubChem (CID 14356591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).