(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione

C21H28O6 — CID 11372313

IUPAC(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H28O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17,19,24H,8H2,1-6H3/t9-,11+,13-,14-,17-,19-,20+,21+/m1/s1
InChIKeyDDXNWRYYCNRDIF-XQHAFPMASA-N
MW376.45 g/mol
LogP2.22
Rot. Bonds2

About (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione

(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione (PubChem CID 11372313) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione
PubChem CID11372313
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H28O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17,19,24H,8H2,1-6H3/t9-,11+,13-,14-,17-,19-,20+,21+/m1/s1
InChIKeyDDXNWRYYCNRDIF-XQHAFPMASA-N
XLogP2.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione?
The IUPAC name of (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione (CID 11372313) is (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione.
What is the SMILES notation for (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione?
The canonical SMILES for (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione is COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C.
What is the InChIKey of (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione?
The InChIKey is DDXNWRYYCNRDIF-XQHAFPMASA-N. The full InChI is InChI=1S/C21H28O6/c1-9-7-12(25-5)18(23)20(3)11(9)8-13-21(4)14(19(24)27-13)10(2)16(26-6)15(22)17(20)21/h7,9,11,13-14,17,19,24H,8H2,1-6H3/t9-,11+,13-,14-,17-,19-,20+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione?
(1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione has a molecular weight of 376.45 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,11R,12R,16S)-11-hydroxy-4,14-dimethoxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-diene-3,15-dione is sourced from PubChem (CID 11372313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).