(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione

C26H36O7 — CID 90320384

IUPAC(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@]1(C)O)O2
InChIInChI=1S/C26H36O7/c1-6-23-26(5,30)22(28)12-19-16(2)14-25(4,33-19)21(27)13-20(17(3)24(29)32-23)31-15-18-10-8-7-9-11-18/h7-11,16-17,19-20,23,30H,6,12-15H2,1-5H3/t16-,17-,19-,20+,23-,25-,26+/m1/s1
InChIKeyHHLOZUUNDFAHSQ-CTZMDRAASA-N
MW460.57 g/mol
LogP3.40
Rot. Bonds4

About (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione

(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione (PubChem CID 90320384) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione.

Molecular Properties

Compound Name(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
PubChem CID90320384
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@]1(C)O)O2
InChIInChI=1S/C26H36O7/c1-6-23-26(5,30)22(28)12-19-16(2)14-25(4,33-19)21(27)13-20(17(3)24(29)32-23)31-15-18-10-8-7-9-11-18/h7-11,16-17,19-20,23,30H,6,12-15H2,1-5H3/t16-,17-,19-,20+,23-,25-,26+/m1/s1
InChIKeyHHLOZUUNDFAHSQ-CTZMDRAASA-N
XLogP3.40
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione with MolForge

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Related Compounds

(1R,4R,5R,8R,9S,12R,14R)-9-butoxy-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione
CID 90320693
(3R,4S,7R,9R,10S,15R)-15-ethyl-7-hydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione;(3R,4S,9R,10S,15R)-15-ethyl-3,7,7,9,14-pentamethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-triene-2,6-dione
CID 161129601
(3R,4S,6R,7R,9R,10S,15R)-15-ethyl-6,7-dihydroxy-3,7,9,14-tetramethyl-4,10-bis(phenylmethoxy)-1-oxacyclopentadeca-11,12,13-trien-2-one
CID 90320409
(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
CID 11134884
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
1-methyl-6-phenylmethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 134966434
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The IUPAC name of (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione (CID 90320384) is (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione.
What is the SMILES notation for (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The canonical SMILES for (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2ccccc2)CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@]1(C)O)O2.
What is the InChIKey of (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
The InChIKey is HHLOZUUNDFAHSQ-CTZMDRAASA-N. The full InChI is InChI=1S/C26H36O7/c1-6-23-26(5,30)22(28)12-19-16(2)14-25(4,33-19)21(27)13-20(17(3)24(29)32-23)31-15-18-10-8-7-9-11-18/h7-11,16-17,19-20,23,30H,6,12-15H2,1-5H3/t16-,17-,19-,20+,23-,25-,26+/m1/s1.
What are the key properties of (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione?
(1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione has a molecular weight of 460.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,9S,12R,14R)-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-9-phenylmethoxy-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione is sourced from PubChem (CID 90320384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).