(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

C20H28O5 — CID 10405464

IUPAC(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
SMILESC[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@@H]3CO
InChIInChI=1S/C20H28O5/c1-16-5-3-6-20(25-15(16)23)13(16)4-7-18-11-19(24,9-8-17(18,20)2)12(10-21)14(18)22/h12-13,21,24H,3-11H2,1-2H3/t12-,13+,16+,17-,18-,19-,20-/m0/s1
InChIKeyONOKZRNLDFPWDJ-DIBRSVBWSA-N
MW348.44 g/mol
LogP1.98
Rot. Bonds1

About (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione (PubChem CID 10405464) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione.

Molecular Properties

Compound Name(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
PubChem CID10405464
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
SMILESC[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@@H]3CO
InChIInChI=1S/C20H28O5/c1-16-5-3-6-20(25-15(16)23)13(16)4-7-18-11-19(24,9-8-17(18,20)2)12(10-21)14(18)22/h12-13,21,24H,3-11H2,1-2H3/t12-,13+,16+,17-,18-,19-,20-/m0/s1
InChIKeyONOKZRNLDFPWDJ-DIBRSVBWSA-N
XLogP1.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione with MolForge

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Related Compounds

(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10066203
[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 163053974
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
(1S,2S,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 102117176
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 10638244
(1S,2R,5R,7S,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 165367123
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 46173150
(1R,2R,5R,11S)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione
CID 162992358
(1R,2R,5R,6R,8R,9R,10S,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163188416
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The IUPAC name of (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione (CID 10405464) is (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione.
What is the SMILES notation for (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The canonical SMILES for (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione is C[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@@H]3CO.
What is the InChIKey of (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The InChIKey is ONOKZRNLDFPWDJ-DIBRSVBWSA-N. The full InChI is InChI=1S/C20H28O5/c1-16-5-3-6-20(25-15(16)23)13(16)4-7-18-11-19(24,9-8-17(18,20)2)12(10-21)14(18)22/h12-13,21,24H,3-11H2,1-2H3/t12-,13+,16+,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione has a molecular weight of 348.44 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione is sourced from PubChem (CID 10405464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).