(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione

C20H28O5 — CID 11416768

IUPAC(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione
SMILESC[C@H]1COC(=O)[C@]2(O)C3=C(C(=O)[C@H]12)[C@H](O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C20H28O5/c1-10-9-25-17(23)20(24)14(10)15(22)13-11(21)8-12-18(2,3)6-5-7-19(12,4)16(13)20/h10-12,14,21,24H,5-9H2,1-4H3/t10-,11+,12-,14-,19-,20+/m0/s1
InChIKeyMQVLZPBBUQPAEZ-OFCLWNRWSA-N
MW348.44 g/mol
LogP2.00
Rot. Bonds

About (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione

(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione (PubChem CID 11416768) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione.

Molecular Properties

Compound Name(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione
PubChem CID11416768
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione
SMILESC[C@H]1COC(=O)[C@]2(O)C3=C(C(=O)[C@H]12)[C@H](O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C20H28O5/c1-10-9-25-17(23)20(24)14(10)15(22)13-11(21)8-12-18(2,3)6-5-7-19(12,4)16(13)20/h10-12,14,21,24H,5-9H2,1-4H3/t10-,11+,12-,14-,19-,20+/m0/s1
InChIKeyMQVLZPBBUQPAEZ-OFCLWNRWSA-N
XLogP2.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione with MolForge

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Related Compounds

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Cinnamadin
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CID 15839566
[(2S,2'S,3R,4bS,8aS,9S,10S)-3,10-dihydroxy-2',4b,7,8-tetramethyl-1,4,6-trioxospiro[5,8a,9,10-tetrahydro-3H-phenanthrene-2,1'-cyclopropane]-9-yl] acetate
CID 101317816
[(2S,2'R,3R,4bS,8aR,9S,10S)-3-acetyloxy-10-hydroxy-2',4b,8,8-tetramethyl-1,4,7-trioxospiro[3,5,6,8a,9,10-hexahydrophenanthrene-2,1'-cyclopropane]-9-yl] acetate
CID 163029086
methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
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(10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl)methyl acetate
CID 162932815
[(1'S,4aS,6S,7R,9S,10S,10aS)-10-acetyloxy-6,9-dihydroxy-1,1,4a-trimethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,2'-cyclopropane]-1'-yl]methyl acetate
CID 162932816
[(4S,5S,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 101864324
[(2'S,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-1,1,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] acetate
CID 21765224

Frequently Asked Questions

What is the IUPAC name of (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione?
The IUPAC name of (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione (CID 11416768) is (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione.
What is the SMILES notation for (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione?
The canonical SMILES for (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione is C[C@H]1COC(=O)[C@]2(O)C3=C(C(=O)[C@H]12)[C@H](O)C[C@H]1C(C)(C)CCC[C@]31C.
What is the InChIKey of (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione?
The InChIKey is MQVLZPBBUQPAEZ-OFCLWNRWSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-9-25-17(23)20(24)14(10)15(22)13-11(21)8-12-18(2,3)6-5-7-19(12,4)16(13)20/h10-12,14,21,24H,5-9H2,1-4H3/t10-,11+,12-,14-,19-,20+/m0/s1.
What are the key properties of (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione?
(2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione has a molecular weight of 348.44 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,9R,12R,13R,17R)-9,17-dihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,17]heptadec-1(10)-ene-11,16-dione is sourced from PubChem (CID 11416768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).