(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

C23H38O7 — CID 90320693

IUPAC(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
SMILESCCCCO[C@H]1CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)O2
InChIInChI=1S/C23H38O7/c1-7-9-10-28-17-12-18(24)22(5)13-14(3)16(30-22)11-19(25)23(6,27)20(8-2)29-21(26)15(17)4/h14-17,20,27H,7-13H2,1-6H3/t14-,15-,16-,17+,20-,22-,23+/m1/s1
InChIKeyZWKZZCQPCULKQN-KHSSZCJPSA-N
MW426.55 g/mol
LogP3.00
Rot. Bonds5

About (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

(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 (PubChem CID 90320693) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90320693
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name(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
SMILESCCCCO[C@H]1CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)O2
InChIInChI=1S/C23H38O7/c1-7-9-10-28-17-12-18(24)22(5)13-14(3)16(30-22)11-19(25)23(6,27)20(8-2)29-21(26)15(17)4/h14-17,20,27H,7-13H2,1-6H3/t14-,15-,16-,17+,20-,22-,23+/m1/s1
InChIKeyZWKZZCQPCULKQN-KHSSZCJPSA-N
XLogP3.00
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCO[C@H]1CC(=O)[C@@]2(C)C[C@@H](C)[C@@H](CC(=O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)O2.
What is the InChIKey of (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?
The InChIKey is ZWKZZCQPCULKQN-KHSSZCJPSA-N. The full InChI is InChI=1S/C23H38O7/c1-7-9-10-28-17-12-18(24)22(5)13-14(3)16(30-22)11-19(25)23(6,27)20(8-2)29-21(26)15(17)4/h14-17,20,27H,7-13H2,1-6H3/t14-,15-,16-,17+,20-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.55 g/mol, XLogP of 3.00, 5 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)-9-butoxy-5-ethyl-4-hydroxy-4,8,12,14-tetramethyl-6,15-dioxabicyclo[10.2.1]pentadecane-3,7,11-trione is sourced from PubChem (CID 90320693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).