(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

C19H28O6 — CID 134866593

IUPAC(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](CC2(C)C)[C@@]13O
InChIInChI=1S/C19H28O6/c1-9-11(20)7-10-13(9)14-19(22)12(8-16(10,2)3)24-17(4,5)25-18(19,6)15(21)23-14/h9-10,12-14,22H,7-8H2,1-6H3/t9-,10-,12-,13+,14-,18+,19+/m0/s1
InChIKeyNXYUFULGSPYFLC-MAAJKTHUSA-N
MW352.43 g/mol
LogP1.82
Rot. Bonds

About (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (PubChem CID 134866593) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.

Molecular Properties

Compound Name(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
PubChem CID134866593
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESC[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](CC2(C)C)[C@@]13O
InChIInChI=1S/C19H28O6/c1-9-11(20)7-10-13(9)14-19(22)12(8-16(10,2)3)24-17(4,5)25-18(19,6)15(21)23-14/h9-10,12-14,22H,7-8H2,1-6H3/t9-,10-,12-,13+,14-,18+,19+/m0/s1
InChIKeyNXYUFULGSPYFLC-MAAJKTHUSA-N
XLogP1.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione with MolForge

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Related Compounds

(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162848800
(1S,3aR,5R,5aS,8aS,9aS)-1-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 163001980
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
(3S,3aR,4S,6aS,8S,9S,9aR,9bS)-3,3a-dihydroxy-3,4,6,6,8,9-hexamethyl-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 134867125
(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 134867126
(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 58971253
(1S,2R,3R,4S,6S,7S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 59561873
(1S,2S,3R,6S,7S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 59561874
(1S,4aS)-1,3,3,6,6,6a,9,9a,10,10a-decamethyl-8-oxo-5,7,9,10-tetrahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
CID 134232352
(1S,4aS)-1,3,3,6,6,6a,8,9,9a,10-decamethyl-5,7,8,9,10,10a-hexahydro-4aH-azuleno[6,5-d][1,3]dioxine-1-carboxylic acid
CID 134493888
(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11610640
(3-hydroxy-3,6,9-trimethyl-2,7-dioxo-4,5,6,6a,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbutanoate
CID 23263962

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The IUPAC name of (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (CID 134866593) is (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.
What is the SMILES notation for (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The canonical SMILES for (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is C[C@H]1C(=O)C[C@H]2[C@@H]1[C@@H]1OC(=O)[C@@]3(C)OC(C)(C)O[C@@H](CC2(C)C)[C@@]13O.
What is the InChIKey of (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The InChIKey is NXYUFULGSPYFLC-MAAJKTHUSA-N. The full InChI is InChI=1S/C19H28O6/c1-9-11(20)7-10-13(9)14-19(22)12(8-16(10,2)3)24-17(4,5)25-18(19,6)15(21)23-14/h9-10,12-14,22H,7-8H2,1-6H3/t9-,10-,12-,13+,14-,18+,19+/m0/s1.
What are the key properties of (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione has a molecular weight of 352.43 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is sourced from PubChem (CID 134866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).