(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione

C21H28O6 — CID 125416548

IUPAC(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H28O6/c1-10-7-12(23)11-8-14-20(3,27-18(11)25-10)6-5-13-19(2,9-22)17-15(26-17)16(24)21(13,14)4/h10,13-15,17,22H,5-9H2,1-4H3/t10-,13-,14-,15-,17-,19+,20-,21+/m1/s1
InChIKeyWQOKQNWHPRUKFG-LZTZFZGCSA-N
MW376.45 g/mol
LogP2.14
Rot. Bonds1

About (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione

(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione (PubChem CID 125416548) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione.

Molecular Properties

Compound Name(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
PubChem CID125416548
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
SMILESC[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H28O6/c1-10-7-12(23)11-8-14-20(3,27-18(11)25-10)6-5-13-19(2,9-22)17-15(26-17)16(24)21(13,14)4/h10,13-15,17,22H,5-9H2,1-4H3/t10-,13-,14-,15-,17-,19+,20-,21+/m1/s1
InChIKeyWQOKQNWHPRUKFG-LZTZFZGCSA-N
XLogP2.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione with MolForge

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Related Compounds

5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 128964472
(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 125416451
[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate
CID 38353221
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 132529128
(1S,2R,5R,7S,10R,14R)-5,7-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 125416525
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 162877431
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione?
The IUPAC name of (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione (CID 125416548) is (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione.
What is the SMILES notation for (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione?
The canonical SMILES for (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione is C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione?
The InChIKey is WQOKQNWHPRUKFG-LZTZFZGCSA-N. The full InChI is InChI=1S/C21H28O6/c1-10-7-12(23)11-8-14-20(3,27-18(11)25-10)6-5-13-19(2,9-22)17-15(26-17)16(24)21(13,14)4/h10,13-15,17,22H,5-9H2,1-4H3/t10-,13-,14-,15-,17-,19+,20-,21+/m1/s1.
What are the key properties of (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione?
(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione has a molecular weight of 376.45 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione is sourced from PubChem (CID 125416548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).