(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione

C20H28O4 — CID 90670422

IUPAC(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione
SMILESC[C@H](CO)[C@H]1CC(=O)[C@@H]2[C@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@]12C
InChIInChI=1S/C20H28O4/c1-11(9-21)13-8-15(23)17-18-16-12(10-24-18)14(22)4-5-19(16,2)6-7-20(13,17)3/h11,13,17-18,21H,4-10H2,1-3H3/t11-,13-,17-,18+,19+,20-/m1/s1
InChIKeyANRAXLRJQHJXCL-WVJPDEFNSA-N
MW332.44 g/mol
LogP2.68
Rot. Bonds2

About (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione

(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione (PubChem CID 90670422) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione.

Molecular Properties

Compound Name(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione
PubChem CID90670422
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione
SMILESC[C@H](CO)[C@H]1CC(=O)[C@@H]2[C@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@]12C
InChIInChI=1S/C20H28O4/c1-11(9-21)13-8-15(23)17-18-16-12(10-24-18)14(22)4-5-19(16,2)6-7-20(13,17)3/h11,13,17-18,21H,4-10H2,1-3H3/t11-,13-,17-,18+,19+,20-/m1/s1
InChIKeyANRAXLRJQHJXCL-WVJPDEFNSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione?
The IUPAC name of (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione (CID 90670422) is (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione.
What is the SMILES notation for (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione?
The canonical SMILES for (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione is C[C@H](CO)[C@H]1CC(=O)[C@@H]2[C@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@]12C.
What is the InChIKey of (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione?
The InChIKey is ANRAXLRJQHJXCL-WVJPDEFNSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(9-21)13-8-15(23)17-18-16-12(10-24-18)14(22)4-5-19(16,2)6-7-20(13,17)3/h11,13,17-18,21H,4-10H2,1-3H3/t11-,13-,17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione?
(1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione has a molecular weight of 332.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione is sourced from PubChem (CID 90670422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).