(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one

C15H20O5 — CID 10378912

IUPAC(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one
SMILESCC1(C)O[C@H]2O[C@@H]3CC[C@@H]4CC(=O)C=C(O)[C@@H]4[C@H]3[C@H]2O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13-12-10(18-14(13)20-15)4-3-7-5-8(16)6-9(17)11(7)12/h6-7,10-14,17H,3-5H2,1-2H3/t7-,10-,11-,12+,13-,14-/m1/s1
InChIKeyAVCILLJCDBHMAY-XCUKTEDPSA-N
MW280.32 g/mol
LogP1.92
Rot. Bonds

About (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one

(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one (PubChem CID 10378912) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one
PubChem CID10378912
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one
SMILESCC1(C)O[C@H]2O[C@@H]3CC[C@@H]4CC(=O)C=C(O)[C@@H]4[C@H]3[C@H]2O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13-12-10(18-14(13)20-15)4-3-7-5-8(16)6-9(17)11(7)12/h6-7,10-14,17H,3-5H2,1-2H3/t7-,10-,11-,12+,13-,14-/m1/s1
InChIKeyAVCILLJCDBHMAY-XCUKTEDPSA-N
XLogP1.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one?
The IUPAC name of (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one (CID 10378912) is (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one.
What is the SMILES notation for (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one?
The canonical SMILES for (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one is CC1(C)O[C@H]2O[C@@H]3CC[C@@H]4CC(=O)C=C(O)[C@@H]4[C@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one?
The InChIKey is AVCILLJCDBHMAY-XCUKTEDPSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2)19-13-12-10(18-14(13)20-15)4-3-7-5-8(16)6-9(17)11(7)12/h6-7,10-14,17H,3-5H2,1-2H3/t7-,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one?
(1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one has a molecular weight of 280.32 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10R,12R,16R)-3-hydroxy-14,14-dimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadec-3-en-5-one is sourced from PubChem (CID 10378912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).