(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione

C23H38O8 — CID 90320715

IUPAC(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione
SMILESCCCCO[C@@H]1CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H]2O[C@@](C)(C[C@H]1C)C(=O)[C@@H]2O
InChIInChI=1S/C23H38O8/c1-7-9-10-29-15-11-16(24)23(6,28)17(8-2)30-21(27)14(4)19-18(25)20(26)22(5,31-19)12-13(15)3/h13-15,17-19,25,28H,7-12H2,1-6H3/t13-,14-,15-,17-,18-,19-,22+,23+/m1/s1
InChIKeySUNMXRINKMDCLG-AAZUPPNMSA-N
MW442.55 g/mol
LogP1.97
Rot. Bonds5

About (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione

(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione (PubChem CID 90320715) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione.

Molecular Properties

Compound Name(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione
PubChem CID90320715
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione
SMILESCCCCO[C@@H]1CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H]2O[C@@](C)(C[C@H]1C)C(=O)[C@@H]2O
InChIInChI=1S/C23H38O8/c1-7-9-10-29-15-11-16(24)23(6,28)17(8-2)30-21(27)14(4)19-18(25)20(26)22(5,31-19)12-13(15)3/h13-15,17-19,25,28H,7-12H2,1-6H3/t13-,14-,15-,17-,18-,19-,22+,23+/m1/s1
InChIKeySUNMXRINKMDCLG-AAZUPPNMSA-N
XLogP1.97
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-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
(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
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 59957671
(4S,5R,7R,9R,13S,14R)-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-10-propylimino-oxacyclotetradecan-2-one
CID 145467945
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
(3R,4R,5S,6S,7R,9S,10Z,11S,12S,13R,14S)-14-ethyl-4,6,7,12,13-pentahydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 125029696
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3R,5R,7R,9R,11S,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-10-(2-methoxyethylimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467610
(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(3R,3aR,6S)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 89114442
(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
CID 118135393
(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
CID 126537592

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione?
The IUPAC name of (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione (CID 90320715) is (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione.
What is the SMILES notation for (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione?
The canonical SMILES for (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione is CCCCO[C@@H]1CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@H]2O[C@@](C)(C[C@H]1C)C(=O)[C@@H]2O.
What is the InChIKey of (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione?
The InChIKey is SUNMXRINKMDCLG-AAZUPPNMSA-N. The full InChI is InChI=1S/C23H38O8/c1-7-9-10-29-15-11-16(24)23(6,28)17(8-2)30-21(27)14(4)19-18(25)20(26)22(5,31-19)12-13(15)3/h13-15,17-19,25,28H,7-12H2,1-6H3/t13-,14-,15-,17-,18-,19-,22+,23+/m1/s1.
What are the key properties of (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione?
(1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione has a molecular weight of 442.55 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,9R,10R,12S,14R)-9-butoxy-5-ethyl-6,14-dihydroxy-2,6,10,12-tetramethyl-4,15-dioxabicyclo[10.2.1]pentadecane-3,7,13-trione is sourced from PubChem (CID 90320715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).