(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione

C15H16O7 — CID 162850580

IUPAC(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
SMILESC[C@@H]1C(=O)C=C2[C@]13C[C@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H16O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6,9-10,17,20H,4-5H2,1-2H3/t6-,9+,10-,13+,14+,15-/m1/s1
InChIKeyIUISDLCKJRHPNM-DFCSOUHVSA-N
MW308.29 g/mol
LogP-0.90
Rot. Bonds

About (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione

(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione (PubChem CID 162850580) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione.

Molecular Properties

Compound Name(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
PubChem CID162850580
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
SMILESC[C@@H]1C(=O)C=C2[C@]13C[C@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
InChIInChI=1S/C15H16O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6,9-10,17,20H,4-5H2,1-2H3/t6-,9+,10-,13+,14+,15-/m1/s1
InChIKeyIUISDLCKJRHPNM-DFCSOUHVSA-N
XLogP-0.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione with MolForge

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Related Compounds

(1R,2S,11R,14R)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 163186509
(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
CID 162998638
methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
CID 11371155
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
(1S,2R,4S,6R,9R,10R,14S,15R)-10,15-dihydroxy-2,14-dimethyl-5,8,12-trioxapentacyclo[7.6.1.01,6.04,15.010,14]hexadecane-7,11-dione
CID 44542226
(1R,4R,5R,6S,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 636913
methyl (1S,2S,3S,5R,6R,7R,8R,11R)-3,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
CID 25243169
methanol;(1R,4R,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione;dihydrate
CID 139076234
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
(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
(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
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The IUPAC name of (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione (CID 162850580) is (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione.
What is the SMILES notation for (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The canonical SMILES for (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione is C[C@@H]1C(=O)C=C2[C@]13C[C@H](OC(=O)[C@H]3O)[C@@]1(O)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The InChIKey is IUISDLCKJRHPNM-DFCSOUHVSA-N. The full InChI is InChI=1S/C15H16O7/c1-6-7(16)3-8-13(2)5-21-12(19)15(13,20)9-4-14(6,8)10(17)11(18)22-9/h3,6,9-10,17,20H,4-5H2,1-2H3/t6-,9+,10-,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione has a molecular weight of 308.29 g/mol, XLogP of -0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione is sourced from PubChem (CID 162850580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).