(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione

C19H24O6 — CID 162954482

IUPAC(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19-/m1/s1
InChIKeyOGHYZHNTIINXEO-IOINHMQYSA-N
MW348.40 g/mol
LogP0.65
Rot. Bonds

About (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione

(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione (PubChem CID 162954482) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione.

Molecular Properties

Compound Name(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
PubChem CID162954482
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19-/m1/s1
InChIKeyOGHYZHNTIINXEO-IOINHMQYSA-N
XLogP0.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione with MolForge

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Related Compounds

(1S,2R,5R,9S,10S,11S,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 129416156
(1S,2R,5S,9S,10S,11R,12R,15R)-11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.02,10.05,9]pentadec-6-ene-3,8,14-trione
CID 46878902
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
CID 44612899
(1S,2R,9S,10R,11R,12R,13R,16R)-4,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,8,15-trione
CID 162912790
(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
CID 124871087
(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
CID 11035822
(1R,2S,8R,9R,10S,11S,12S,13S,16S)-8,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadeca-4,6-diene-3,15-dione
CID 162945137
(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017
(1R,2R,3R,6R,15R,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 5315365

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The IUPAC name of (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione (CID 162954482) is (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione.
What is the SMILES notation for (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The canonical SMILES for (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione is CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The InChIKey is OGHYZHNTIINXEO-IOINHMQYSA-N. The full InChI is InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19-/m1/s1.
What are the key properties of (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione has a molecular weight of 348.40 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione is sourced from PubChem (CID 162954482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).